ThermoPhase Class Reference

Base class for a phase with thermodynamic properties. More...

#include <ThermoPhase.h>

Inheritance diagram for ThermoPhase:

Detailed Description

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. These methods are then implemented by the classes derived from ThermoPhase to represent a phase with a specific equation of state.

Calculating and accessing thermodynamic properties

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.

Setting the State of the phase

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:

• Set the temperature
• Set the mole or mass fractions or set the molalities
• set the pressure.

For classes which inherit from VPStandardStateTP, the above order may be used, or the following order may be used. It's not important.

• Set the temperature
• Set the pressure
• Set the mole or mass fractions or set the molalities

See the list of methods that can be used to set the complete state of ThermoPhase objects.

Treatment of the phase potential and the electrochemical potential of a species

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.

Specification of Activities and Activity Conventions

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.

Activity Concentrations: Relationship of ThermoPhase to Kinetics Expressions

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.

Equilibrium constants

• \( K_a \) is the equilibrium constant defined in terms of the standard state Gibbs free energy values. It is by definition dimensionless.
• \( K_p \) is the equilibrium constant defined in terms of the reference state Gibbs free energy values. It is by definition dimensionless. The pressure dependence is handled entirely on the RHS of the equilibrium expression.
• \( K_c \) is the equilibrium constant defined in terms of the activity concentrations. The dimensions depend on the number of products and reactants.

The kinetics manager requires the calculation of \( K_c \) for the calculation of the reverse rate constant.

Definition at line 391 of file ThermoPhase.h.

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

Protected Member Functions
virtual void	getParameters (AnyMap &phaseNode) const
	Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.
Protected Member Functions inherited from Phase
void	assertCompressible (const string &setter) const
	Ensure that phase is compressible.
void	assignDensity (const double density_)
	Set the internally stored constant density (kg/m^3) of the phase.
void	setMolecularWeight (const int k, const double mw)
	Set the molecular weight of a single species to a given value.
virtual void	compositionChanged ()
	Apply changes to the state which are needed after the composition changes.

Protected Attributes
MultiSpeciesThermo	m_spthermo
	Pointer to the calculation manager for species reference-state thermodynamic properties.
AnyMap	m_input
	Data supplied via setParameters.
double	m_phi = 0.0
	Stored value of the electric potential for this phase. Units are Volts.
bool	m_chargeNeutralityNecessary = false
	Boolean indicating whether a charge neutrality condition is a necessity.
int	m_ssConvention = cSS_CONVENTION_TEMPERATURE
	Contains the standard state convention.
double	m_tlast = 0.0
	last value of the temperature processed by reference state
Protected Attributes inherited from Phase
ValueCache	m_cache
	Cached for saved calculations within each ThermoPhase.
size_t	m_kk = 0
	Number of species in the phase.
size_t	m_ndim = 3
	Dimensionality of the phase.
vector< double >	m_speciesComp
	Atomic composition of the species.
vector< double >	m_speciesCharge
	Vector of species charges. length m_kk.
map< string, shared_ptr< Species > >	m_species
UndefElement::behavior	m_undefinedElementBehavior = UndefElement::add
	Flag determining behavior when adding species with an undefined element.
bool	m_caseSensitiveSpecies = false
	Flag determining whether case sensitive species names are enforced.

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.
void	setState_SPorSV (double s, double p, double tol=1e-9, bool doSV=false)
	Carry out work in SP and SV calculations.
void	setState_conditional_TP (double t, double p, bool set_p)
	Helper function used by setState_HPorUV and setState_SPorSV.
double	o2Required (const double *y) const
	Helper function for computing the amount of oxygen required for complete oxidation.
double	o2Present (const double *y) const
	Helper function for computing the amount of oxygen available in the current mixture.

Constructor & Destructor Documentation

ThermoPhase()

ThermoPhase ( )

default

Constructor.

Note that ThermoPhase is meant to be used as a base class, so this constructor should not be called explicitly.

Member Function Documentation

type()

string type ( ) const

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.

Since

Starting in Cantera 3.0, the name returned by this method corresponds to the canonical name used in the YAML input format.

Reimplemented from Phase.

Reimplemented in WaterSSTP.

Definition at line 401 of file ThermoPhase.h.

isIdeal()

virtual bool isIdeal ( ) const

inlinevirtual

Boolean indicating whether phase is ideal.

Reimplemented in IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, and IdealSolnGasVPSS.

Definition at line 406 of file ThermoPhase.h.

phaseOfMatter()

virtual string phaseOfMatter ( ) const

inlinevirtual

String indicating the mechanical phase of the matter in this Phase.

Options for the string are:

• unspecified
• supercritical
• gas
• liquid
• solid
• solid-liquid-mix
• solid-gas-mix
• liquid-gas-mix
• solid-liquid-gas-mix

unspecified 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.

Todo:

Needs to be implemented for all phase types. Currently only implemented for PureFluidPhase.

Reimplemented in IdealGasPhase, LatticeSolidPhase, MolalityVPSSTP, PureFluidPhase, and WaterSSTP.

Definition at line 430 of file ThermoPhase.h.

refPressure()

virtual double refPressure ( ) const

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 438 of file ThermoPhase.h.

minTemp()

virtual double minTemp ( size_t  k = npos ) const

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.

Parameters

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

Reimplemented in LatticeSolidPhase, PureFluidPhase, and VPStandardStateTP.

Definition at line 453 of file ThermoPhase.h.

Hf298SS()

double Hf298SS ( const size_t  k ) const

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.

Parameters

k	species index

Returns

the current value of the Heat of Formation at 298K and 1 bar

Definition at line 468 of file ThermoPhase.h.

modifyOneHf298SS()

virtual void modifyOneHf298SS ( const size_t  k, const double  Hf298New  )

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.

Parameters

k	Species k
Hf298New	Specify the new value of the Heat of Formation at 298K and 1 bar

Reimplemented in LatticeSolidPhase.

Definition at line 483 of file ThermoPhase.h.

resetHf298()

void resetHf298 ( const size_t  k = npos )

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.

maxTemp()

virtual double maxTemp ( size_t  k = npos ) const

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.

Parameters

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

Reimplemented in LatticeSolidPhase, PureFluidPhase, and VPStandardStateTP.

Definition at line 506 of file ThermoPhase.h.

chargeNeutralityNecessary()

bool chargeNeutralityNecessary ( ) const

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 518 of file ThermoPhase.h.

enthalpy_mole()

virtual double enthalpy_mole ( ) const

inlinevirtual

Molar enthalpy. Units: J/kmol.

Reimplemented in CoverageDependentSurfPhase, DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MetalPhase, MixtureFugacityTP, PlasmaPhase, PureFluidPhase, RedlichKisterVPSSTP, SingleSpeciesTP, and SurfPhase.

Definition at line 527 of file ThermoPhase.h.

intEnergy_mole()

virtual double intEnergy_mole ( ) const

inlinevirtual

Molar internal energy. Units: J/kmol.

Reimplemented in IdealMolalSoln, LatticeSolidPhase, MetalPhase, PlasmaPhase, PureFluidPhase, SingleSpeciesTP, and SurfPhase.

Definition at line 532 of file ThermoPhase.h.

entropy_mole()

virtual double entropy_mole ( ) const

inlinevirtual

Molar entropy. Units: J/kmol/K.

Reimplemented in CoverageDependentSurfPhase, DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MetalPhase, MixtureFugacityTP, PlasmaPhase, PureFluidPhase, RedlichKisterVPSSTP, SingleSpeciesTP, and SurfPhase.

Definition at line 537 of file ThermoPhase.h.

gibbs_mole()

virtual double gibbs_mole ( ) const

inlinevirtual

Molar Gibbs function. Units: J/kmol.

Reimplemented in DebyeHuckel, HMWSoln, IdealMolalSoln, IdealSolidSolnPhase, LatticeSolidPhase, MetalPhase, PlasmaPhase, PureFluidPhase, and SingleSpeciesTP.

Definition at line 542 of file ThermoPhase.h.

cp_mole()

virtual double cp_mole ( ) const

inlinevirtual

Molar heat capacity at constant pressure. Units: J/kmol/K.

Reimplemented in CoverageDependentSurfPhase, DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MetalPhase, PengRobinson, PlasmaPhase, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, and SurfPhase.

Definition at line 547 of file ThermoPhase.h.

cv_mole()

virtual double cv_mole ( ) const

inlinevirtual

Molar heat capacity at constant volume. Units: J/kmol/K.

Reimplemented in HMWSoln, IdealGasPhase, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MetalPhase, PengRobinson, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, SurfPhase, and WaterSSTP.

Definition at line 552 of file ThermoPhase.h.

isothermalCompressibility()

virtual double isothermalCompressibility ( ) const

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 IdealGasPhase, IdealMolalSoln, PengRobinson, PureFluidPhase, RedlichKwongMFTP, StoichSubstance, and WaterSSTP.

Definition at line 571 of file ThermoPhase.h.

thermalExpansionCoeff()

virtual double thermalExpansionCoeff ( ) const

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 IdealGasPhase, IdealMolalSoln, PengRobinson, PureFluidPhase, RedlichKwongMFTP, StoichSubstance, and WaterSSTP.

Definition at line 582 of file ThermoPhase.h.

soundSpeed()

virtual double soundSpeed ( ) const

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 IdealGasPhase, PengRobinson, and RedlichKwongMFTP.

Definition at line 593 of file ThermoPhase.h.

setElectricPotential()

void setElectricPotential ( double  v )

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.

Parameters

v	Input value of the electric potential in Volts

Definition at line 614 of file ThermoPhase.h.

electricPotential()

double electricPotential ( ) const

inline

Returns the electric potential of this phase (V).

Units are Volts (which are Joules/coulomb)

Definition at line 623 of file ThermoPhase.h.

activityConvention()

int activityConvention ( ) const

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:

• Molar-based activities Unit activity of species at either a hypothetical pure solution of the species or at a hypothetical pure ideal solution at infinite dilution cAC_CONVENTION_MOLAR 0
  • default
• Molality-based activities (unit activity of solutes at a hypothetical 1 molal solution referenced to infinite dilution at all pressures and temperatures). cAC_CONVENTION_MOLALITY 1

Reimplemented in MolalityVPSSTP.

Definition at line 39 of file ThermoPhase.cpp.

standardStateConvention()

int standardStateConvention ( ) const

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:

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

Reimplemented in LatticeSolidPhase, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 44 of file ThermoPhase.cpp.

standardConcentrationUnits()

Units standardConcentrationUnits ( ) const

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 GibbsExcessVPSSTP, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MetalPhase, PureFluidPhase, and StoichSubstance.

Definition at line 49 of file ThermoPhase.cpp.

getActivityConcentrations()

virtual void getActivityConcentrations ( double *  c ) const

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.

Parameters

c	Output array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase.

Reimplemented in DebyeHuckel, GibbsExcessVPSSTP, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MetalPhase, MixtureFugacityTP, MolalityVPSSTP, PureFluidPhase, StoichSubstance, and SurfPhase.

Definition at line 699 of file ThermoPhase.h.

standardConcentration()

virtual double standardConcentration ( size_t  k = 0 ) const

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.

Parameters

k	Optional parameter indicating the species. The default is to assume this refers to species 0.

Returns

Returns the standard concentration. The units are by definition dependent on the ThermoPhase and kinetics manager representation.

Reimplemented in IdealSolidSolnPhase, DebyeHuckel, GibbsExcessVPSSTP, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MetalPhase, MolalityVPSSTP, PengRobinson, PureFluidPhase, RedlichKwongMFTP, StoichSubstance, and SurfPhase.

Definition at line 720 of file ThermoPhase.h.

logStandardConc()

double logStandardConc ( size_t  k = 0 ) const

virtual

Natural logarithm of the standard concentration of the kth species.

Parameters

k	index of the species (defaults to zero)

Reimplemented in GibbsExcessVPSSTP, LatticePhase, LatticeSolidPhase, MetalPhase, StoichSubstance, and SurfPhase.

Definition at line 55 of file ThermoPhase.cpp.

getActivities()

void getActivities ( double *  a ) const

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.

Parameters

a	Output vector of activities. Length: m_kk.

Reimplemented in PureFluidPhase, SingleSpeciesTP, DebyeHuckel, GibbsExcessVPSSTP, HMWSoln, IdealMolalSoln, and MolalityVPSSTP.

Definition at line 60 of file ThermoPhase.cpp.

getActivityCoefficients()

virtual void getActivityCoefficients ( double *  ac ) const

inlinevirtual

Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.

Parameters

ac	Output vector of activity coefficients. Length: m_kk.

Reimplemented in GibbsExcessVPSSTP, IdealGasPhase, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MolalityVPSSTP, PengRobinson, RedlichKwongMFTP, and SingleSpeciesTP.

Definition at line 749 of file ThermoPhase.h.

getLnActivityCoefficients()

void getLnActivityCoefficients ( double *  lnac ) const

virtual

Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.

Parameters

lnac	Output vector of ln activity coefficients. Length: m_kk.

Reimplemented in MargulesVPSSTP, and RedlichKisterVPSSTP.

Definition at line 68 of file ThermoPhase.cpp.

getChemPotentials()

virtual void getChemPotentials ( double *  mu ) const

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.

Parameters

mu	Output vector of species chemical potentials. Length: m_kk. Units: J/kmol

Reimplemented in CoverageDependentSurfPhase, DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MetalPhase, PengRobinson, PlasmaPhase, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, and SurfPhase.

Definition at line 777 of file ThermoPhase.h.

getElectrochemPotentials()

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,

\[ \zeta_{k}(T,P) = \mu_{k}(T,P) + F z_k \phi_p \]

Parameters

mu	Output vector of species electrochemical potentials. Length: m_kk. Units: J/kmol

Definition at line 76 of file ThermoPhase.cpp.

getPartialMolarEnthalpies()

virtual void getPartialMolarEnthalpies ( double *  hbar ) const

inlinevirtual

Returns an array of partial molar enthalpies for the species in the mixture.

Units (J/kmol)

Parameters

hbar	Output vector of species partial molar enthalpies. Length: m_kk. units are J/kmol.

Reimplemented in MetalPhase, CoverageDependentSurfPhase, DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, PengRobinson, PlasmaPhase, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, and SurfPhase.

Definition at line 803 of file ThermoPhase.h.

getPartialMolarEntropies()

virtual void getPartialMolarEntropies ( double *  sbar ) const

inlinevirtual

Returns an array of partial molar entropies of the species in the solution.

Units: J/kmol/K.

Parameters

sbar	Output vector of species partial molar entropies. Length = m_kk. units are J/kmol/K.

Reimplemented in CoverageDependentSurfPhase, DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, PengRobinson, PlasmaPhase, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, and SurfPhase.

Definition at line 813 of file ThermoPhase.h.

getPartialMolarIntEnergies()

virtual void getPartialMolarIntEnergies ( double *  ubar ) const

inlinevirtual

Return an array of partial molar internal energies for the species in the mixture.

Units: J/kmol.

Parameters

ubar	Output vector of species partial molar internal energies. Length = m_kk. units are J/kmol.

Reimplemented in IdealMolalSoln, IdealGasPhase, IdealSolnGasVPSS, PengRobinson, PlasmaPhase, PureFluidPhase, RedlichKwongMFTP, and SingleSpeciesTP.

Definition at line 823 of file ThermoPhase.h.

getPartialMolarCp()

virtual void getPartialMolarCp ( double *  cpbar ) const

inlinevirtual

Return an array of partial molar heat capacities for the species in the mixture.

Units: J/kmol/K

Parameters

cpbar

Output vector of species partial molar heat capacities at constant pressure. Length = m_kk. units are J/kmol/K.

Reimplemented in CoverageDependentSurfPhase, DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, PengRobinson, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, and SurfPhase.

Definition at line 834 of file ThermoPhase.h.

getPartialMolarVolumes()

virtual void getPartialMolarVolumes ( double *  vbar ) const

inlinevirtual

Return an array of partial molar volumes for the species in the mixture.

Units: m^3/kmol.

Parameters

vbar	Output vector of species partial molar volumes. Length = m_kk. units are m^3/kmol.

Reimplemented in BinarySolutionTabulatedThermo, DebyeHuckel, GibbsExcessVPSSTP, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, PengRobinson, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, and SurfPhase.

Definition at line 844 of file ThermoPhase.h.

getStandardChemPotentials()

virtual void getStandardChemPotentials ( double *  mu ) const

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

Parameters

mu	Output vector of chemical potentials. Length: m_kk.

Reimplemented in WaterSSTP, IdealGasPhase, LatticePhase, MixtureFugacityTP, PureFluidPhase, VPStandardStateTP, CoverageDependentSurfPhase, IdealSolidSolnPhase, LatticeSolidPhase, MetalPhase, StoichSubstance, SurfPhase, and PlasmaPhase.

Definition at line 862 of file ThermoPhase.h.

getEnthalpy_RT()

virtual void getEnthalpy_RT ( double *  hrt ) const

inlinevirtual

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

Parameters

hrt	Output vector of nondimensional standard state enthalpies. Length: m_kk.

Reimplemented in CoverageDependentSurfPhase, IdealGasPhase, IdealSolidSolnPhase, LatticePhase, MetalPhase, MixtureFugacityTP, PureFluidPhase, StoichSubstance, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 872 of file ThermoPhase.h.

getEntropy_R()

virtual void getEntropy_R ( double *  sr ) const

inlinevirtual

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

Parameters

sr	Output vector of nondimensional standard state entropies. Length: m_kk.

Reimplemented in CoverageDependentSurfPhase, IdealGasPhase, IdealSolidSolnPhase, LatticePhase, MetalPhase, MixtureFugacityTP, PlasmaPhase, PureFluidPhase, StoichSubstance, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 882 of file ThermoPhase.h.

getGibbs_RT()

virtual void getGibbs_RT ( double *  grt ) const

inlinevirtual

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

Parameters

grt	Output vector of nondimensional standard state Gibbs free energies. Length: m_kk.

Reimplemented in CoverageDependentSurfPhase, IdealGasPhase, IdealSolidSolnPhase, LatticePhase, MixtureFugacityTP, PlasmaPhase, PureFluidPhase, StoichSubstance, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 892 of file ThermoPhase.h.

getPureGibbs()

virtual void getPureGibbs ( double *  gpure ) const

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

Parameters

gpure

Output vector of standard state Gibbs free energies. Length: m_kk.

Reimplemented in CoverageDependentSurfPhase, SurfPhase, IdealGasPhase, IdealSolidSolnPhase, LatticePhase, MixtureFugacityTP, SingleSpeciesTP, and VPStandardStateTP.

Definition at line 903 of file ThermoPhase.h.

getIntEnergy_RT()

virtual void getIntEnergy_RT ( double *  urt ) const

inlinevirtual

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

Parameters

urt	output vector of nondimensional standard state internal energies of the species. Length: m_kk.

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, MixtureFugacityTP, StoichSubstance, VPStandardStateTP, and WaterSSTP.

Definition at line 913 of file ThermoPhase.h.

getCp_R()

virtual void getCp_R ( double *  cpr ) const

inlinevirtual

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

Parameters

cpr	Output vector of nondimensional standard state heat capacities. Length: m_kk.

Reimplemented in CoverageDependentSurfPhase, IdealGasPhase, IdealSolidSolnPhase, LatticePhase, MixtureFugacityTP, StoichSubstance, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 924 of file ThermoPhase.h.

getStandardVolumes()

virtual void getStandardVolumes ( double *  vol ) const

inlinevirtual

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

units = m^3 / kmol

Parameters

vol	Output vector containing the standard state volumes. Length: m_kk.

Reimplemented in SingleSpeciesTP, IdealGasPhase, IdealSolidSolnPhase, LatticePhase, MixtureFugacityTP, SurfPhase, and VPStandardStateTP.

Definition at line 936 of file ThermoPhase.h.

getEnthalpy_RT_ref()

virtual void getEnthalpy_RT_ref ( double *  hrt ) const

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.

Parameters

hrt	Output vector containing the nondimensional reference state enthalpies. Length: m_kk.

Reimplemented in CoverageDependentSurfPhase, IdealGasPhase, IdealSolidSolnPhase, MixtureFugacityTP, PureFluidPhase, SingleSpeciesTP, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 951 of file ThermoPhase.h.

getGibbs_RT_ref()

virtual void getGibbs_RT_ref ( double *  grt ) const

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.

Parameters

grt	Output vector containing the nondimensional reference state Gibbs Free energies. Length: m_kk.

Reimplemented in CoverageDependentSurfPhase, IdealGasPhase, IdealSolidSolnPhase, LatticePhase, LatticeSolidPhase, MixtureFugacityTP, PureFluidPhase, SingleSpeciesTP, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 962 of file ThermoPhase.h.

getGibbs_ref()

virtual void getGibbs_ref ( double *  g ) const

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.

Parameters

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

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, LatticePhase, LatticeSolidPhase, MixtureFugacityTP, PlasmaPhase, PureFluidPhase, SingleSpeciesTP, VPStandardStateTP, and WaterSSTP.

Definition at line 973 of file ThermoPhase.h.

getEntropy_R_ref()

virtual void getEntropy_R_ref ( double *  er ) const

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.

Parameters

er	Output vector containing the nondimensional reference state entropies. Length: m_kk.

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, MixtureFugacityTP, PureFluidPhase, SingleSpeciesTP, SurfPhase, VPStandardStateTP, WaterSSTP, and CoverageDependentSurfPhase.

Definition at line 984 of file ThermoPhase.h.

getIntEnergy_RT_ref()

virtual void getIntEnergy_RT_ref ( double *  urt ) const

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.

Parameters

urt	Output vector of nondimensional reference state internal energies of the species. Length: m_kk

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, and StoichSubstance.

Definition at line 995 of file ThermoPhase.h.

getCp_R_ref()

virtual void getCp_R_ref ( double *  cprt ) const

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.

Parameters

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

Reimplemented in CoverageDependentSurfPhase, IdealGasPhase, IdealSolidSolnPhase, MixtureFugacityTP, SingleSpeciesTP, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 1007 of file ThermoPhase.h.

getStandardVolumes_ref()

virtual void getStandardVolumes_ref ( double *  vol ) const

inlinevirtual

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

units = m^3 / kmol

Parameters

vol	Output vector containing the standard state volumes. Length: m_kk.

Reimplemented in IdealGasPhase, MixtureFugacityTP, PlasmaPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 1019 of file ThermoPhase.h.

enthalpy_mass()

double enthalpy_mass ( ) const

inline

Specific enthalpy. Units: J/kg.

Definition at line 1030 of file ThermoPhase.h.

intEnergy_mass()

double intEnergy_mass ( ) const

inline

Specific internal energy. Units: J/kg.

Definition at line 1035 of file ThermoPhase.h.

entropy_mass()

double entropy_mass ( ) const

inline

Specific entropy. Units: J/kg/K.

Definition at line 1040 of file ThermoPhase.h.

gibbs_mass()

double gibbs_mass ( ) const

inline

Specific Gibbs function. Units: J/kg.

Definition at line 1045 of file ThermoPhase.h.

cp_mass()

double cp_mass ( ) const

inline

Specific heat at constant pressure. Units: J/kg/K.

Definition at line 1050 of file ThermoPhase.h.

cv_mass()

double cv_mass ( ) const

inline

Specific heat at constant volume. Units: J/kg/K.

Definition at line 1055 of file ThermoPhase.h.

RT()

double RT ( ) const

inline

Return the Gas Constant multiplied by the current temperature.

The units are Joules kmol-1

Definition at line 1064 of file ThermoPhase.h.

setState_TPX() [1/3]

void setState_TPX ( double  t, double  p, const double *  x  )

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.

Parameters

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.

setState_TPX() [2/3]

void setState_TPX ( double  t, double  p, const Composition &  x  )

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.

Parameters

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.

setState_TPX() [3/3]

void setState_TPX ( double  t, double  p, const string &  x  )

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.

Parameters

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.

setState_TPY() [1/3]

void setState_TPY ( double  t, double  p, const double *  y  )

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.

Parameters

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.

setState_TPY() [2/3]

void setState_TPY ( double  t, double  p, const Composition &  y  )

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.

Parameters

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.

setState_TPY() [3/3]

void setState_TPY ( double  t, double  p, const string &  y  )

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.

Parameters

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.

setState_TP()

void setState_TP ( double  t, double  p  )

virtual

Set the temperature (K) and pressure (Pa)

Setting the pressure may involve the solution of a nonlinear equation.

Parameters

t	Temperature (K)
p	Pressure (Pa)

Reimplemented in VPStandardStateTP.

Definition at line 121 of file ThermoPhase.cpp.

setState_HP()

void setState_HP ( double  h, double  p, double  tol = 1e-9  )

virtual

Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.

Parameters

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 PureFluidPhase, and SingleSpeciesTP.

Definition at line 134 of file ThermoPhase.cpp.

setState_UV()

void setState_UV ( double  u, double  v, double  tol = 1e-9  )

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.

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 PureFluidPhase, and SingleSpeciesTP.

Definition at line 139 of file ThermoPhase.cpp.

setState_SP()

void setState_SP ( double  s, double  p, double  tol = 1e-9  )

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.

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 PureFluidPhase, and SingleSpeciesTP.

Definition at line 453 of file ThermoPhase.cpp.

setState_SV()

void setState_SV ( double  s, double  v, double  tol = 1e-9  )

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.

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 PureFluidPhase, and SingleSpeciesTP.

Definition at line 458 of file ThermoPhase.cpp.

setState_ST()

virtual void setState_ST ( double  s, double  t, double  tol = 1e-9  )

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.

Parameters

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 1223 of file ThermoPhase.h.

setState_TV()

virtual void setState_TV ( double  t, double  v, double  tol = 1e-9  )

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.

Parameters

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 1239 of file ThermoPhase.h.

setState_PV()

virtual void setState_PV ( double  p, double  v, double  tol = 1e-9  )

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.

Parameters

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 1255 of file ThermoPhase.h.

setState_UP()

virtual void setState_UP ( double  u, double  p, double  tol = 1e-9  )

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.

Parameters

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 1271 of file ThermoPhase.h.

setState_VH()

virtual void setState_VH ( double  v, double  h, double  tol = 1e-9  )

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.

Parameters

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 1287 of file ThermoPhase.h.

setState_TH()

virtual void setState_TH ( double  t, double  h, double  tol = 1e-9  )

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.

Parameters

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 1303 of file ThermoPhase.h.

setState_SH()

virtual void setState_SH ( double  s, double  h, double  tol = 1e-9  )

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.

Parameters

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 1319 of file ThermoPhase.h.

setState_DP()

virtual void setState_DP ( double  rho, double  p  )

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.

Parameters

rho	Density (kg/m^3)
p	Pressure (Pa)

Since

New in Cantera 3.0.

Reimplemented in IdealGasPhase.

Definition at line 1337 of file ThermoPhase.h.

setState()

void setState ( const AnyMap &  state )

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 temperature
• P 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 MolalityVPSSTP, and SurfPhase.

Definition at line 145 of file ThermoPhase.cpp.

setMixtureFraction() [1/3]

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.

Parameters

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.

setMixtureFraction() [2/3]

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.

Parameters

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.

setMixtureFraction() [3/3]

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.

Parameters

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.

mixtureFraction() [1/3]

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 \( m \).

Parameters

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")

Returns

mixture fraction (kg fuel / kg mixture)

Definition at line 915 of file ThermoPhase.cpp.

mixtureFraction() [2/3]

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 \( m \).

Parameters

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")

Returns

mixture fraction (kg fuel / kg mixture)

Definition at line 906 of file ThermoPhase.cpp.

mixtureFraction() [3/3]

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 \( m \).

Parameters

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")

Returns

mixture fraction (kg fuel / kg mixture)

Definition at line 896 of file ThermoPhase.cpp.

setEquivalenceRatio() [1/3]

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.

Parameters

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.

setEquivalenceRatio() [2/3]

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.

Parameters

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.

setEquivalenceRatio() [3/3]

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.

Parameters

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.

equivalenceRatio() [1/4]

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.

Parameters

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)

Returns

equivalence ratio

See also

mixtureFraction for the definition of the Bilger mixture fraction

equivalenceRatio() for the computation of \( \phi \) without arguments

Definition at line 812 of file ThermoPhase.cpp.

equivalenceRatio() [2/4]

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.

Parameters

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)

Returns

equivalence ratio

See also

mixtureFraction for the definition of the Bilger mixture fraction

equivalenceRatio() for the computation of \( \phi \) without arguments

Definition at line 803 of file ThermoPhase.cpp.

equivalenceRatio() [3/4]

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.

Parameters

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)

Returns

equivalence ratio

See also

mixtureFraction for the definition of the Bilger mixture fraction

equivalenceRatio() for the computation of \( \phi \) without arguments

Definition at line 794 of file ThermoPhase.cpp.

equivalenceRatio() [4/4]

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

Returns

equivalence ratio

See also

equivalenceRatio compute the equivalence ratio from specific fuel and oxidizer compositions

Definition at line 782 of file ThermoPhase.cpp.

stoichAirFuelRatio() [1/3]

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

Parameters

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)

Returns

Stoichiometric Air to Fuel Ratio (kg oxidizer / kg fuel)

Definition at line 700 of file ThermoPhase.cpp.

stoichAirFuelRatio() [2/3]

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

Parameters

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)

Returns

Stoichiometric Air to Fuel Ratio (kg oxidizer / kg fuel)

Definition at line 691 of file ThermoPhase.cpp.

stoichAirFuelRatio() [3/3]

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

Parameters

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)

Returns

Stoichiometric Air to Fuel Ratio (kg oxidizer / kg fuel)

Definition at line 682 of file ThermoPhase.cpp.

setState_HPorUV()

void setState_HPorUV ( double  h, double  p, double  tol = 1e-9, bool  doUV = false  )

private

Carry out work in HP and UV calculations.

Parameters

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.

setState_SPorSV()

void setState_SPorSV ( double  s, double  p, double  tol = 1e-9, bool  doSV = false  )

private

Carry out work in SP and SV calculations.

Parameters

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.

setState_conditional_TP()

void setState_conditional_TP ( double  t, double  p, bool  set_p  )

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.

o2Required()

double o2Required ( const double *  y ) const

private

Helper function for computing the amount of oxygen required for complete oxidation.

Parameters

y	array of (possibly non-normalized) mass fractions (length m_kk)

Returns

amount of required oxygen in kmol O / kg mixture

Definition at line 637 of file ThermoPhase.cpp.

o2Present()

double o2Present ( const double *  y ) const

private

Helper function for computing the amount of oxygen available in the current mixture.

Parameters

y	array of (possibly non-normalized) mass fractions (length m_kk)

Returns

amount of O in kmol O / kg mixture

Definition at line 666 of file ThermoPhase.cpp.

critTemperature()

virtual double critTemperature ( ) const

inlinevirtual

Critical temperature (K).

Reimplemented in MixtureFugacityTP, PureFluidPhase, and WaterSSTP.

Definition at line 1675 of file ThermoPhase.h.

critPressure()

virtual double critPressure ( ) const

inlinevirtual

Critical pressure (Pa).

Reimplemented in MixtureFugacityTP, PureFluidPhase, and WaterSSTP.

Definition at line 1680 of file ThermoPhase.h.

critVolume()

virtual double critVolume ( ) const

inlinevirtual

Critical volume (m3/kmol).

Reimplemented in MixtureFugacityTP.

Definition at line 1685 of file ThermoPhase.h.

critCompressibility()

virtual double critCompressibility ( ) const

inlinevirtual

Critical compressibility (unitless).

Reimplemented in MixtureFugacityTP.

Definition at line 1690 of file ThermoPhase.h.

critDensity()

virtual double critDensity ( ) const

inlinevirtual

Critical density (kg/m3).

Reimplemented in MixtureFugacityTP, PureFluidPhase, and WaterSSTP.

Definition at line 1695 of file ThermoPhase.h.

satTemperature()

virtual double satTemperature ( double  p ) const

inlinevirtual

Return the saturation temperature given the pressure.

Parameters

p	Pressure (Pa)

Reimplemented in PureFluidPhase.

Definition at line 1710 of file ThermoPhase.h.

satPressure()

virtual double satPressure ( double  t )

inlinevirtual

Return the saturation pressure given the temperature.

Parameters

t	Temperature (Kelvin)

Reimplemented in HMWSoln, PureFluidPhase, WaterSSTP, and MixtureFugacityTP.

Definition at line 1718 of file ThermoPhase.h.

vaporFraction()

virtual double vaporFraction ( ) const

inlinevirtual

Return the fraction of vapor at the current conditions.

Reimplemented in PureFluidPhase, and WaterSSTP.

Definition at line 1723 of file ThermoPhase.h.

setState_Tsat()

virtual void setState_Tsat ( double  t, double  x  )

inlinevirtual

Set the state to a saturated system at a particular temperature.

Parameters

t	Temperature (kelvin)
x	Fraction of vapor

Reimplemented in PureFluidPhase.

Definition at line 1732 of file ThermoPhase.h.

setState_Psat()

virtual void setState_Psat ( double  p, double  x  )

inlinevirtual

Set the state to a saturated system at a particular pressure.

Parameters

p	Pressure (Pa)
x	Fraction of vapor

Reimplemented in PureFluidPhase.

Definition at line 1741 of file ThermoPhase.h.

setState_TPQ()

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.

Parameters

T	Temperature (K)
P	Pressure (Pa)
Q	vapor fraction

Definition at line 1025 of file ThermoPhase.cpp.

addSpecies()

bool addSpecies ( shared_ptr< Species >  spec )

overridevirtual

Add a Species to this Phase.

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

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

See also

ignoreUndefinedElements addUndefinedElements throwUndefinedElements

Reimplemented from Phase.

Reimplemented in VPStandardStateTP, and VPStandardStateTP.

Definition at line 1054 of file ThermoPhase.cpp.

modifySpecies()

void modifySpecies ( size_t  k, shared_ptr< Species >  spec  )

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.

speciesThermo() [1/2]

MultiSpeciesThermo & speciesThermo ( int  k = -1 )

virtual

Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.

Parameters

k	Species id. The default is -1, meaning return the default

Definition at line 984 of file ThermoPhase.cpp.

speciesThermo() [2/2]

const MultiSpeciesThermo & speciesThermo ( int  k = -1 ) const

virtual

Definition at line 989 of file ThermoPhase.cpp.

initThermoFile()

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.

Parameters

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.

initThermo()

void initThermo ( )

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 BinarySolutionTabulatedThermo, CoverageDependentSurfPhase, DebyeHuckel, HMWSoln, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MetalPhase, MolalityVPSSTP, PengRobinson, PlasmaPhase, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, StoichSubstance, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 1016 of file ThermoPhase.cpp.

setParameters()

void setParameters ( const AnyMap &  phaseNode, const AnyMap &  rootNode = AnyMap()  )

virtual

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 LatticeSolidPhase, and PlasmaPhase.

Definition at line 1084 of file ThermoPhase.cpp.

parameters()

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.

Parameters

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.

getSpeciesParameters()

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

inlinevirtual

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

Parameters

name	Name of the species
speciesNode	Mapping to be populated with parameters

Reimplemented in CoverageDependentSurfPhase, DebyeHuckel, IdealSolidSolnPhase, LatticePhase, LatticeSolidPhase, PengRobinson, RedlichKwongMFTP, StoichSubstance, and VPStandardStateTP.

Definition at line 1833 of file ThermoPhase.h.

input() [1/2]

const AnyMap & input

(

)

const

Access input data associated with the phase description.

Definition at line 1152 of file ThermoPhase.cpp.

input() [2/2]

AnyMap & input

(

)

Definition at line 1157 of file ThermoPhase.cpp.

invalidateCache()

void invalidateCache ( )

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.

getdlnActCoeffds()

virtual void getdlnActCoeffds ( const double  dTds, const double *const  dXds, double *  dlnActCoeffds  ) const

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.

Parameters

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 MargulesVPSSTP, and RedlichKisterVPSSTP.

Definition at line 1863 of file ThermoPhase.h.

getdlnActCoeffdlnX_diag()

virtual void getdlnActCoeffdlnX_diag ( double *  dlnActCoeffdlnX_diag ) const

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

Parameters

dlnActCoeffdlnX_diag

Output vector of derivatives of the log Activity Coefficients wrt the mole fractions. length = m_kk

Reimplemented in MargulesVPSSTP, and RedlichKisterVPSSTP.

Definition at line 1883 of file ThermoPhase.h.

getdlnActCoeffdlnN_diag()

virtual void getdlnActCoeffdlnN_diag ( double *  dlnActCoeffdlnN_diag ) const

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

Parameters

dlnActCoeffdlnN_diag

Output vector of derivatives of the log Activity Coefficients. length = m_kk

Reimplemented in MargulesVPSSTP, and RedlichKisterVPSSTP.

Definition at line 1903 of file ThermoPhase.h.

getdlnActCoeffdlnN()

void getdlnActCoeffdlnN ( const size_t  ld, double *const  dlnActCoeffdlnN  )

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.

Parameters

ld	Number of rows in the matrix
dlnActCoeffdlnN	Output vector of derivatives of the log Activity Coefficients. length = m_kk * m_kk

Reimplemented in GibbsExcessVPSSTP, MargulesVPSSTP, MolalityVPSSTP, and RedlichKisterVPSSTP.

Definition at line 1212 of file ThermoPhase.cpp.

getdlnActCoeffdlnN_numderiv()

void getdlnActCoeffdlnN_numderiv ( const size_t  ld, double *const  dlnActCoeffdlnN  )

virtual

Definition at line 1222 of file ThermoPhase.cpp.

report()

string report ( bool  show_thermo = true, double  threshold = -1e-14  ) const

virtual

returns a summary of the state of the phase as a string

Parameters

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 MolalityVPSSTP, and PureFluidPhase.

Definition at line 1277 of file ThermoPhase.cpp.

getParameters()

void getParameters ( AnyMap &  phaseNode ) const

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 BinarySolutionTabulatedThermo, CoverageDependentSurfPhase, DebyeHuckel, HMWSoln, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MetalPhase, PlasmaPhase, PureFluidPhase, RedlichKisterVPSSTP, and SurfPhase.

Definition at line 1099 of file ThermoPhase.cpp.

Member Data Documentation

m_spthermo

MultiSpeciesThermo m_spthermo

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 1964 of file ThermoPhase.h.

m_input

AnyMap m_input

protected

Data supplied via setParameters.

When first set, this may include parameters used by different phase models when initThermo() is called.

Definition at line 1968 of file ThermoPhase.h.

m_phi

double m_phi = 0.0

protected

Stored value of the electric potential for this phase. Units are Volts.

Definition at line 1971 of file ThermoPhase.h.

m_chargeNeutralityNecessary

bool m_chargeNeutralityNecessary = false

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 1981 of file ThermoPhase.h.

m_ssConvention

int m_ssConvention = cSS_CONVENTION_TEMPERATURE

protected

Contains the standard state convention.

Definition at line 1984 of file ThermoPhase.h.

m_tlast

double m_tlast = 0.0

mutableprotected

last value of the temperature processed by reference state

Definition at line 1987 of file ThermoPhase.h.

---

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

• ThermoPhase.h
• ThermoPhase.cpp