Class IdealSolidSolnPhase represents a condensed phase ideal solution compound. More...

#include <IdealSolidSolnPhase.h>

Inheritance diagram for IdealSolidSolnPhase:

Collaboration diagram for IdealSolidSolnPhase:

Public Member Functions
	IdealSolidSolnPhase (int formCG=0)
	Constructor for IdealSolidSolnPhase. More...

	IdealSolidSolnPhase (const std::string &infile, const std::string &id="", int formCG=0)
	Construct and initialize an IdealSolidSolnPhase ThermoPhase object directly from an ASCII input file. More...

	IdealSolidSolnPhase (XML_Node &root, const std::string &id="", int formCG=0)
	Construct and initialize an IdealSolidSolnPhase ThermoPhase object directly from an XML database. More...

virtual std::string	type () const
	String indicating the thermodynamic model implemented. More...

Molar Thermodynamic Properties of the Solution
virtual doublereal	enthalpy_mole () const
	Molar enthalpy of the solution. More...

virtual doublereal	entropy_mole () const
	Molar entropy of the solution. More...

virtual doublereal	gibbs_mole () const
	Molar Gibbs free energy of the solution. More...

virtual doublereal	cp_mole () const
	Molar heat capacity at constant pressure of the solution. More...

virtual doublereal	cv_mole () const
	Molar heat capacity at constant volume of the solution. More...

Mechanical Equation of State Properties
In this equation of state implementation, the density is a function only of the mole fractions. Therefore, it can't be an independent variable. Instead, the pressure is used as the independent variable. Functions which try to set the thermodynamic state by calling setDensity() may cause an exception to be thrown.
virtual doublereal	pressure () const
	Pressure. More...

virtual void	setPressure (doublereal p)
	Set the pressure at constant temperature. More...

void	calcDensity ()
	Calculate the density of the mixture using the partial molar volumes and mole fractions as input. More...

virtual void	setDensity (const doublereal rho)
	Overridden setDensity() function is necessary because the density is not an independent variable. More...

virtual void	setMolarDensity (const doublereal rho)
	Overridden setMolarDensity() function is necessary because the density is not an independent variable. More...

Chemical Potentials and Activities
The activity \(a_k\) of a species in solution is related to the chemical potential by \[ \mu_k(T,P,X_k) = \mu_k^0(T,P) + \hat R T \log a_k. \] The quantity \(\mu_k^0(T,P)\) is the standard state chemical potential at unit activity. It may depend on the pressure and the temperature. However, it may not depend on the mole fractions of the species in the solid solution. The activities are related to the generalized concentrations, \(\tilde C_k\), and standard concentrations, \(C^0_k\), by the following formula: \[ a_k = \frac{\tilde C_k}{C^0_k} \] The generalized concentrations are used in the kinetics classes to describe the rates of progress of reactions involving the species. Their formulation depends upon the specification of the rate constants for reaction, especially the units used in specifying the rate constants. The bridge between the thermodynamic equilibrium expressions that use a_k and the kinetics expressions which use the generalized concentrations is provided by the multiplicative factor of the standard concentrations.
virtual void	getActivityConcentrations (doublereal *c) const
	This method returns the array of generalized concentrations. More...

virtual doublereal	standardConcentration (size_t k) const
	The standard concentration \( C^0_k \) used to normalize the generalized concentration. More...

virtual void	getActivityCoefficients (doublereal *ac) const
	Get the array of species activity coefficients. More...

virtual void	getChemPotentials (doublereal *mu) const
	Get the species chemical potentials. More...

virtual void	getChemPotentials_RT (doublereal *mu) const
	Get the array of non-dimensional species solution chemical potentials at the current T and P \(\mu_k / \hat R T \). More...

Partial Molar Properties of the Solution
virtual void	getPartialMolarEnthalpies (doublereal *hbar) const
	Returns an array of partial molar enthalpies for the species in the mixture. More...

virtual void	getPartialMolarEntropies (doublereal *sbar) const
	Returns an array of partial molar entropies of the species in the solution. More...

virtual void	getPartialMolarCp (doublereal *cpbar) const
	Returns an array of partial molar Heat Capacities at constant pressure of the species in the solution. More...

virtual void	getPartialMolarVolumes (doublereal *vbar) const
	returns an array of partial molar volumes of the species in the solution. More...

Properties of the Standard State of the Species in the Solution
virtual void	getStandardChemPotentials (doublereal *mu0) const
	Get the standard state chemical potentials of the species. More...

virtual void	getEnthalpy_RT (doublereal *hrt) const
	Get the array of nondimensional Enthalpy functions for the standard state species at the current T and P of the solution. More...

virtual void	getEntropy_R (doublereal *sr) const
	Get the nondimensional Entropies for the species standard states at the current T and P of the solution. More...

virtual void	getGibbs_RT (doublereal *grt) const
	Get the nondimensional Gibbs function for the species standard states at the current T and P of the solution. More...

virtual void	getPureGibbs (doublereal *gpure) const
	Get the Gibbs functions for the pure species at the current T and P of the solution. More...

virtual void	getIntEnergy_RT (doublereal *urt) const
	Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution. More...

virtual void	getCp_R (doublereal *cpr) const
	Get the nondimensional heat capacity at constant pressure function for the species standard states at the current T and P of the solution. More...

virtual void	getStandardVolumes (doublereal *vol) const
	Get the molar volumes of the species standard states at the current T and P of the solution. More...

Thermodynamic Values for the Species Reference States
virtual void	getEnthalpy_RT_ref (doublereal *hrt) const
	Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species. More...

virtual void	getGibbs_RT_ref (doublereal *grt) const
	Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species. More...

virtual void	getGibbs_ref (doublereal *g) const
	Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species. More...

virtual void	getEntropy_R_ref (doublereal *er) const
	Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species. More...

virtual void	getIntEnergy_RT_ref (doublereal *urt) const
	Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species. More...

virtual void	getCp_R_ref (doublereal *cprt) const
	Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species. More...

const vector_fp &	enthalpy_RT_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...

const vector_fp &	gibbs_RT_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...

const vector_fp &	entropy_R_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...

const vector_fp &	cp_R_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...

virtual void	setPotentialEnergy (int k, doublereal pe)

virtual doublereal	potentialEnergy (int k) const

Public Member Functions inherited from ThermoPhase
	ThermoPhase ()
	Constructor. More...

doublereal	RT () const
	Return the Gas Constant multiplied by the current temperature. More...

virtual doublereal	refPressure () const
	Returns the reference pressure in Pa. More...

virtual doublereal	minTemp (size_t k=npos) const
	Minimum temperature for which the thermodynamic data for the species or phase are valid. More...

doublereal	Hf298SS (const size_t k) const
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...

virtual void	modifyOneHf298SS (const size_t k, const doublereal Hf298New)
	Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More...

virtual void	resetHf298 (const size_t k=npos)
	Restore the original heat of formation of one or more species. More...

virtual doublereal	maxTemp (size_t k=npos) const
	Maximum temperature for which the thermodynamic data for the species are valid. More...

bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean. More...

virtual doublereal	intEnergy_mole () const
	Molar internal energy. Units: J/kmol. More...

virtual doublereal	isothermalCompressibility () const
	Returns the isothermal compressibility. Units: 1/Pa. More...

virtual doublereal	thermalExpansionCoeff () const
	Return the volumetric thermal expansion coefficient. Units: 1/K. More...

void	setElectricPotential (doublereal v)
	Set the electric potential of this phase (V). More...

doublereal	electricPotential () const
	Returns the electric potential of this phase (V). More...

virtual int	activityConvention () const
	This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions. More...

virtual int	standardStateConvention () const
	This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based. More...

virtual doublereal	logStandardConc (size_t k=0) const
	Natural logarithm of the standard concentration of the kth species. More...

virtual void	getActivities (doublereal *a) const
	Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. More...

virtual void	getLnActivityCoefficients (doublereal *lnac) const
	Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. More...

void	getElectrochemPotentials (doublereal *mu) const
	Get the species electrochemical potentials. More...

virtual void	getPartialMolarIntEnergies (doublereal *ubar) const
	Return an array of partial molar internal energies for the species in the mixture. More...

virtual void	getStandardVolumes_ref (doublereal *vol) const
	Get the molar volumes of the species reference states at the current T and P_ref of the solution. More...

doublereal	enthalpy_mass () const
	Specific enthalpy. Units: J/kg. More...

doublereal	intEnergy_mass () const
	Specific internal energy. Units: J/kg. More...

doublereal	entropy_mass () const
	Specific entropy. Units: J/kg/K. More...

doublereal	gibbs_mass () const
	Specific Gibbs function. Units: J/kg. More...

doublereal	cp_mass () const
	Specific heat at constant pressure. Units: J/kg/K. More...

doublereal	cv_mass () const
	Specific heat at constant volume. Units: J/kg/K. More...

virtual void	setState_TPX (doublereal t, doublereal p, const doublereal *x)
	Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void	setState_TPX (doublereal t, doublereal p, const compositionMap &x)
	Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void	setState_TPX (doublereal t, doublereal p, const std::string &x)
	Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void	setState_TPY (doublereal t, doublereal p, const doublereal *y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void	setState_TPY (doublereal t, doublereal p, const compositionMap &y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void	setState_TPY (doublereal t, doublereal p, const std::string &y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void	setState_TP (doublereal t, doublereal p)
	Set the temperature (K) and pressure (Pa) More...

virtual void	setState_PX (doublereal p, doublereal *x)
	Set the pressure (Pa) and mole fractions. More...

virtual void	setState_PY (doublereal p, doublereal *y)
	Set the internally stored pressure (Pa) and mass fractions. More...

virtual void	setState_HP (double h, double p, double tol=1e-9)
	Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More...

virtual void	setState_UV (double u, double v, double tol=1e-9)
	Set the specific internal energy (J/kg) and specific volume (m^3/kg). More...

virtual void	setState_SP (double s, double p, double tol=1e-9)
	Set the specific entropy (J/kg/K) and pressure (Pa). More...

virtual void	setState_SV (double s, double v, double tol=1e-9)
	Set the specific entropy (J/kg/K) and specific volume (m^3/kg). More...

virtual void	setState_ST (double s, double t, double tol=1e-9)
	Set the specific entropy (J/kg/K) and temperature (K). More...

virtual void	setState_TV (double t, double v, double tol=1e-9)
	Set the temperature (K) and specific volume (m^3/kg). More...

virtual void	setState_PV (double p, double v, double tol=1e-9)
	Set the pressure (Pa) and specific volume (m^3/kg). More...

virtual void	setState_UP (double u, double p, double tol=1e-9)
	Set the specific internal energy (J/kg) and pressure (Pa). More...

virtual void	setState_VH (double v, double h, double tol=1e-9)
	Set the specific volume (m^3/kg) and the specific enthalpy (J/kg) More...

virtual void	setState_TH (double t, double h, double tol=1e-9)
	Set the temperature (K) and the specific enthalpy (J/kg) More...

virtual void	setState_SH (double s, double h, double tol=1e-9)
	Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg) More...

virtual void	setState_RP (doublereal rho, doublereal p)
	Set the density (kg/m**3) and pressure (Pa) at constant composition. More...

virtual void	setState_RPX (doublereal rho, doublereal p, const doublereal *x)
	Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void	setState_RPX (doublereal rho, doublereal p, const compositionMap &x)
	Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void	setState_RPX (doublereal rho, doublereal p, const std::string &x)
	Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void	setState_RPY (doublereal rho, doublereal p, const doublereal *y)
	Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

virtual void	setState_RPY (doublereal rho, doublereal p, const compositionMap &y)
	Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

virtual void	setState_RPY (doublereal rho, doublereal p, const std::string &y)
	Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

void	equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
	Equilibrate a ThermoPhase object. More...

void	setElementPotentials (const vector_fp &lambda)
	Stores the element potentials in the ThermoPhase object. More...

bool	getElementPotentials (doublereal *lambda) const
	Returns the element potentials stored in the ThermoPhase object. More...

virtual bool	compatibleWithMultiPhase () const
	Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More...

virtual doublereal	critTemperature () const
	Critical temperature (K). More...

virtual doublereal	critPressure () const
	Critical pressure (Pa). More...

virtual doublereal	critVolume () const
	Critical volume (m3/kmol). More...

virtual doublereal	critCompressibility () const
	Critical compressibility (unitless). More...

virtual doublereal	critDensity () const
	Critical density (kg/m3). More...

virtual doublereal	satTemperature (doublereal p) const
	Return the saturation temperature given the pressure. More...

virtual doublereal	satPressure (doublereal t)
	Return the saturation pressure given the temperature. More...

virtual doublereal	vaporFraction () const
	Return the fraction of vapor at the current conditions. More...

virtual void	setState_Tsat (doublereal t, doublereal x)
	Set the state to a saturated system at a particular temperature. More...

virtual void	setState_Psat (doublereal p, doublereal x)
	Set the state to a saturated system at a particular pressure. More...

virtual void	modifySpecies (size_t k, shared_ptr< Species > spec)
	Modify the thermodynamic data associated with a species. More...

void	saveSpeciesData (const size_t k, const XML_Node *const data)
	Store a reference pointer to the XML tree containing the species data for this phase. More...

const std::vector< const XML_Node * > &	speciesData () const
	Return a pointer to the vector of XML nodes containing the species data for this phase. More...

virtual MultiSpeciesThermo &	speciesThermo (int k=-1)
	Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More...

virtual void	initThermoFile (const std::string &inputFile, const std::string &id)

virtual void	initThermo ()
	Initialize the ThermoPhase object after all species have been set up. More...

virtual void	setParameters (int n, doublereal *const c)
	Set the equation of state parameters. More...

virtual void	getParameters (int &n, doublereal *const c) const
	Get the equation of state parameters in a vector. More...

virtual void	setParametersFromXML (const XML_Node &eosdata)
	Set equation of state parameter values from XML entries. More...

virtual void	setStateFromXML (const XML_Node &state)
	Set the initial state of the phase to the conditions specified in the state XML element. More...

virtual void	invalidateCache ()
	Invalidate any cached values which are normally updated only when a change in state is detected. More...

virtual void	getdlnActCoeffds (const doublereal dTds, const doublereal const dXds, doublereal dlnActCoeffds) const
	Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space. More...

virtual void	getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const
	Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More...

virtual void	getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const
	Get the array of log species mole number derivatives of the log activity coefficients. More...

virtual void	getdlnActCoeffdlnN (const size_t ld, doublereal *const dlnActCoeffdlnN)
	Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers. More...

virtual void	getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN)

virtual std::string	report (bool show_thermo=true, doublereal threshold=-1e-14) const
	returns a summary of the state of the phase as a string More...

virtual void	reportCSV (std::ofstream &csvFile) const
	returns a summary of the state of the phase to a comma separated file. More...

Public Member Functions inherited from Phase
	Phase ()
	Default constructor. More...

	Phase (const Phase &)=delete

Phase &	operator= (const Phase &)=delete

XML_Node &	xml () const
	Returns a const reference to the XML_Node that describes the phase. More...

void	setXMLdata (XML_Node &xmlPhase)
	Stores the XML tree information for the current phase. More...

void	saveState (vector_fp &state) const
	Save the current internal state of the phase. More...

void	saveState (size_t lenstate, doublereal *state) const
	Write to array 'state' the current internal state. More...

void	restoreState (const vector_fp &state)
	Restore a state saved on a previous call to saveState. More...

void	restoreState (size_t lenstate, const doublereal *state)
	Restore the state of the phase from a previously saved state vector. More...

doublereal	molecularWeight (size_t k) const
	Molecular weight of species `k`. More...

void	getMolecularWeights (vector_fp &weights) const
	Copy the vector of molecular weights into vector weights. More...

void	getMolecularWeights (doublereal *weights) const
	Copy the vector of molecular weights into array weights. More...

const vector_fp &	molecularWeights () const
	Return a const reference to the internal vector of molecular weights. More...

virtual double	size (size_t k) const

doublereal	charge (size_t k) const
	Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More...

doublereal	chargeDensity () const
	Charge density [C/m^3]. More...

size_t	nDim () const
	Returns the number of spatial dimensions (1, 2, or 3) More...

void	setNDim (size_t ndim)
	Set the number of spatial dimensions (1, 2, or 3). More...

virtual bool	ready () const
	Returns a bool indicating whether the object is ready for use. More...

int	stateMFNumber () const
	Return the State Mole Fraction Number. More...

std::string	id () const
	Return the string id for the phase. More...

void	setID (const std::string &id)
	Set the string id for the phase. More...

std::string	name () const
	Return the name of the phase. More...

void	setName (const std::string &nm)
	Sets the string name for the phase. More...

std::string	elementName (size_t m) const
	Name of the element with index m. More...

size_t	elementIndex (const std::string &name) const
	Return the index of element named 'name'. More...

const std::vector< std::string > &	elementNames () const
	Return a read-only reference to the vector of element names. More...

doublereal	atomicWeight (size_t m) const
	Atomic weight of element m. More...

doublereal	entropyElement298 (size_t m) const
	Entropy of the element in its standard state at 298 K and 1 bar. More...

int	atomicNumber (size_t m) const
	Atomic number of element m. More...

int	elementType (size_t m) const
	Return the element constraint type Possible types include: More...

int	changeElementType (int m, int elem_type)
	Change the element type of the mth constraint Reassigns an element type. More...

const vector_fp &	atomicWeights () const
	Return a read-only reference to the vector of atomic weights. More...

size_t	nElements () const
	Number of elements. More...

void	checkElementIndex (size_t m) const
	Check that the specified element index is in range. More...

void	checkElementArraySize (size_t mm) const
	Check that an array size is at least nElements(). More...

doublereal	nAtoms (size_t k, size_t m) const
	Number of atoms of element `m` in species `k`. More...

void	getAtoms (size_t k, double *atomArray) const
	Get a vector containing the atomic composition of species k. More...

size_t	speciesIndex (const std::string &name) const
	Returns the index of a species named 'name' within the Phase object. More...

std::string	speciesName (size_t k) const
	Name of the species with index k. More...

std::string	speciesSPName (int k) const
	Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More...

const std::vector< std::string > &	speciesNames () const
	Return a const reference to the vector of species names. More...

size_t	nSpecies () const
	Returns the number of species in the phase. More...

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range. More...

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies(). More...

void	setMoleFractionsByName (const compositionMap &xMap)
	Set the species mole fractions by name. More...

void	setMoleFractionsByName (const std::string &x)
	Set the mole fractions of a group of species by name. More...

void	setMassFractionsByName (const compositionMap &yMap)
	Set the species mass fractions by name. More...

void	setMassFractionsByName (const std::string &x)
	Set the species mass fractions by name. More...

void	setState_TRX (doublereal t, doublereal dens, const doublereal *x)
	Set the internally stored temperature (K), density, and mole fractions. More...

void	setState_TRX (doublereal t, doublereal dens, const compositionMap &x)
	Set the internally stored temperature (K), density, and mole fractions. More...

void	setState_TRY (doublereal t, doublereal dens, const doublereal *y)
	Set the internally stored temperature (K), density, and mass fractions. More...

void	setState_TRY (doublereal t, doublereal dens, const compositionMap &y)
	Set the internally stored temperature (K), density, and mass fractions. More...

void	setState_TNX (doublereal t, doublereal n, const doublereal *x)
	Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. More...

void	setState_TR (doublereal t, doublereal rho)
	Set the internally stored temperature (K) and density (kg/m^3) More...

void	setState_TX (doublereal t, doublereal *x)
	Set the internally stored temperature (K) and mole fractions. More...

void	setState_TY (doublereal t, doublereal *y)
	Set the internally stored temperature (K) and mass fractions. More...

void	setState_RX (doublereal rho, doublereal *x)
	Set the density (kg/m^3) and mole fractions. More...

void	setState_RY (doublereal rho, doublereal *y)
	Set the density (kg/m^3) and mass fractions. More...

compositionMap	getMoleFractionsByName (double threshold=0.0) const
	Get the mole fractions by name. More...

doublereal	moleFraction (size_t k) const
	Return the mole fraction of a single species. More...

doublereal	moleFraction (const std::string &name) const
	Return the mole fraction of a single species. More...

compositionMap	getMassFractionsByName (double threshold=0.0) const
	Get the mass fractions by name. More...

doublereal	massFraction (size_t k) const
	Return the mass fraction of a single species. More...

doublereal	massFraction (const std::string &name) const
	Return the mass fraction of a single species. More...

void	getMoleFractions (doublereal *const x) const
	Get the species mole fraction vector. More...

virtual void	setMoleFractions (const doublereal *const x)
	Set the mole fractions to the specified values. More...

virtual void	setMoleFractions_NoNorm (const doublereal *const x)
	Set the mole fractions to the specified values without normalizing. More...

void	getMassFractions (doublereal *const y) const
	Get the species mass fractions. More...

const doublereal *	massFractions () const
	Return a const pointer to the mass fraction array. More...

virtual void	setMassFractions (const doublereal *const y)
	Set the mass fractions to the specified values and normalize them. More...

virtual void	setMassFractions_NoNorm (const doublereal *const y)
	Set the mass fractions to the specified values without normalizing. More...

void	getConcentrations (doublereal *const c) const
	Get the species concentrations (kmol/m^3). More...

doublereal	concentration (const size_t k) const
	Concentration of species k. More...

virtual void	setConcentrations (const doublereal *const conc)
	Set the concentrations to the specified values within the phase. More...

virtual void	setConcentrationsNoNorm (const double *const conc)
	Set the concentrations without ignoring negative concentrations. More...

doublereal	elementalMassFraction (const size_t m) const
	Elemental mass fraction of element m. More...

doublereal	elementalMoleFraction (const size_t m) const
	Elemental mole fraction of element m. More...

const doublereal *	moleFractdivMMW () const
	Returns a const pointer to the start of the moleFraction/MW array. More...

doublereal	temperature () const
	Temperature (K). More...

virtual doublereal	density () const
	Density (kg/m^3). More...

doublereal	molarDensity () const
	Molar density (kmol/m^3). More...

doublereal	molarVolume () const
	Molar volume (m^3/kmol). More...

virtual void	setTemperature (const doublereal temp)
	Set the internally stored temperature of the phase (K). More...

doublereal	mean_X (const doublereal *const Q) const
	Evaluate the mole-fraction-weighted mean of an array Q. More...

doublereal	mean_X (const vector_fp &Q) const
	Evaluate the mole-fraction-weighted mean of an array Q. More...

doublereal	meanMolecularWeight () const
	The mean molecular weight. Units: (kg/kmol) More...

doublereal	sum_xlogx () const
	Evaluate \( \sum_k X_k \log X_k \). More...

size_t	addElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element. More...

shared_ptr< Species >	species (const std::string &name) const
	Return the Species object for the named species. More...

shared_ptr< Species >	species (size_t k) const
	Return the Species object for species whose index is k. More...

void	ignoreUndefinedElements ()
	Set behavior when adding a species containing undefined elements to just skip the species. More...

void	addUndefinedElements ()
	Set behavior when adding a species containing undefined elements to add those elements to the phase. More...

void	throwUndefinedElements ()
	Set the behavior when adding a species containing undefined elements to throw an exception. More...

Protected Member Functions
virtual void	compositionChanged ()
	Apply changes to the state which are needed after the composition changes. More...

Protected Member Functions inherited from ThermoPhase
virtual void	getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const
	Fills `names` and `data` with the column names and species thermo properties to be included in the output of the reportCSV method. More...

Protected Member Functions inherited from Phase
void	setMolecularWeight (const int k, const double mw)
	Set the molecular weight of a single species to a given value. More...

Protected Attributes
int	m_formGC
	The standard concentrations can have one of three different forms: 0 = 'unity', 1 = 'molar_volume', 2 = 'solvent_volume'. More...

doublereal	m_Pref
	Value of the reference pressure for all species in this phase. More...

doublereal	m_Pcurrent
	m_Pcurrent = The current pressure Since the density isn't a function of pressure, but only of the mole fractions, we need to independently specify the pressure. More...

vector_fp	m_speciesMolarVolume
	Vector of molar volumes for each species in the solution. More...

vector_fp	m_h0_RT
	Vector containing the species reference enthalpies at T = m_tlast. More...

vector_fp	m_cp0_R
	Vector containing the species reference constant pressure heat capacities at T = m_tlast. More...

vector_fp	m_g0_RT
	Vector containing the species reference Gibbs functions at T = m_tlast. More...

vector_fp	m_s0_R
	Vector containing the species reference entropies at T = m_tlast. More...

vector_fp	m_expg0_RT
	Vector containing the species reference exp(-G/RT) functions at T = m_tlast. More...

vector_fp	m_pe
	Vector of potential energies for the species. More...

vector_fp	m_pp
	Temporary array used in equilibrium calculations. More...

Protected Attributes inherited from ThermoPhase
MultiSpeciesThermo	m_spthermo
	Pointer to the calculation manager for species reference-state thermodynamic properties. More...

std::vector< const XML_Node * >	m_speciesData
	Vector of pointers to the species databases. More...

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

vector_fp	m_lambdaRRT
	Vector of element potentials. More...

bool	m_hasElementPotentials
	Boolean indicating whether there is a valid set of saved element potentials for this phase. More...

bool	m_chargeNeutralityNecessary
	Boolean indicating whether a charge neutrality condition is a necessity. More...

int	m_ssConvention
	Contains the standard state convention. More...

doublereal	m_tlast
	last value of the temperature processed by reference state More...

Protected Attributes inherited from Phase
ValueCache	m_cache
	Cached for saved calculations within each ThermoPhase. More...

size_t	m_kk
	Number of species in the phase. More...

size_t	m_ndim
	Dimensionality of the phase. More...

vector_fp	m_speciesComp
	Atomic composition of the species. More...

vector_fp	m_speciesCharge
	Vector of species charges. length m_kk. More...

std::map< std::string, shared_ptr< Species > >	m_species

UndefElement::behavior	m_undefinedElementBehavior
	Flag determining behavior when adding species with an undefined element. More...

Utility Functions
virtual bool	addSpecies (shared_ptr< Species > spec)

virtual void	initThermoXML (XML_Node &phaseNode, const std::string &id)
	Import and initialize a ThermoPhase object using an XML tree. More...

virtual void	setToEquilState (const doublereal *lambda_RT)
	This method is used by the ChemEquil equilibrium solver. More...

void	setStandardConcentrationModel (const std::string &model)
	Set the form for the standard and generalized concentrations. More...

double	speciesMolarVolume (int k) const
	Report the molar volume of species k. More...

void	getSpeciesMolarVolumes (doublereal *smv) const
	Fill in a return vector containing the species molar volumes. More...

void	_updateThermo () const
	This function gets called for every call to functions in this class. More...

Detailed Description

Class IdealSolidSolnPhase represents a condensed phase ideal solution compound.

The phase and the pure species phases which comprise the standard states of the species are assumed to have zero volume expansivity and zero isothermal compressibility. Each species does, however, have constant but distinct partial molar volumes equal to their pure species molar volumes. The class derives from class ThermoPhase, and overloads the virtual methods defined there with ones that use expressions appropriate for ideal solution mixtures.

The generalized concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the constructor and in the XML file. The value and form of the generalized concentration will affect reaction rate constants involving species in this phase.

Definition at line 39 of file IdealSolidSolnPhase.h.

Constructor & Destructor Documentation

◆ IdealSolidSolnPhase() [1/3]

IdealSolidSolnPhase ( int formCG = 0 )

Constructor for IdealSolidSolnPhase.

The generalized concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the constructor or read from the XML data file.

Parameters

formCG This parameter initializes the m_formGC variable.

Definition at line 22 of file IdealSolidSolnPhase.cpp.

◆ IdealSolidSolnPhase() [2/3]

IdealSolidSolnPhase	(	const std::string &	infile,
		const std::string &	id = `""`,
		int	formCG = `0`
	)

Construct and initialize an IdealSolidSolnPhase ThermoPhase object directly from an ASCII input file.

This constructor will also fully initialize the object. The generalized concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the constructor or read from the XML data file.

Parameters

infile	File name for the XML datafile containing information for this phase
id	The name of this phase. This is used to look up the phase in the XML datafile.
formCG	This parameter initializes the m_formGC variable.

Definition at line 33 of file IdealSolidSolnPhase.cpp.

References ThermoPhase::initThermoFile().

◆ IdealSolidSolnPhase() [3/3]

IdealSolidSolnPhase	(	XML_Node &	root,
		const std::string &	id = `""`,
		int	formCG = `0`
	)

Construct and initialize an IdealSolidSolnPhase ThermoPhase object directly from an XML database.

The generalized concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the constructor and/or read from the data file.

Parameters

root	XML tree containing a description of the phase. The tree must be positioned at the XML element named phase with id, "id", on input to this routine.
id	The name of this phase. This is used to look up the phase in the XML datafile.
formCG	This parameter initializes the m_formGC variable.

Definition at line 46 of file IdealSolidSolnPhase.cpp.

References Cantera::importPhase().

Member Function Documentation

◆ type()

virtual std::string type ( ) const

inlinevirtual

String indicating the thermodynamic model implemented.

Usually corresponds to the name of the derived class, less any suffixes such as "Phase", TP", "VPSS", etc.

Reimplemented from ThermoPhase.

Definition at line 84 of file IdealSolidSolnPhase.h.

◆ enthalpy_mole()

doublereal enthalpy_mole ( ) const

virtual

Molar enthalpy of the solution.

Units: J/kmol. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity and zero isothermal compressibility:

\[ \hat h(T,P) = \sum_k X_k \hat h^0_k(T) + (P - P_{ref}) (\sum_k X_k \hat V^0_k) \]

The reference-state pure-species enthalpies at the reference pressure Pref \( \hat h^0_k(T) \), are computed by the species thermodynamic property manager. They are polynomial functions of temperature.

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 61 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::enthalpy_RT_ref(), IdealSolidSolnPhase::m_Pref, Phase::mean_X(), Phase::molarDensity(), IdealSolidSolnPhase::pressure(), and ThermoPhase::RT().

◆ entropy_mole()

doublereal entropy_mole ( ) const

virtual

Molar entropy of the solution.

Units: J/kmol/K. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity:

\[ \hat s(T, P, X_k) = \sum_k X_k \hat s^0_k(T) - \hat R \sum_k X_k log(X_k) \]

The reference-state pure-species entropies \( \hat s^0_k(T,p_{ref}) \) are computed by the species thermodynamic property manager. The pure species entropies are independent of pressure since the volume expansivities are equal to zero.

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 67 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::entropy_R_ref(), Cantera::GasConstant, Phase::mean_X(), and Phase::sum_xlogx().

◆ gibbs_mole()

doublereal gibbs_mole ( ) const

virtual

Molar Gibbs free energy of the solution.

Units: J/kmol. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity:

\[ \hat g(T, P) = \sum_k X_k \hat g^0_k(T,P) + \hat R T \sum_k X_k log(X_k) \]

The reference-state pure-species Gibbs free energies \( \hat g^0_k(T) \) are computed by the species thermodynamic property manager, while the standard state Gibbs free energies \( \hat g^0_k(T,P) \) are computed by the member function, gibbs_RT().

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 72 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::gibbs_RT_ref(), Phase::mean_X(), ThermoPhase::RT(), and Phase::sum_xlogx().

◆ cp_mole()

doublereal cp_mole ( ) const

virtual

Molar heat capacity at constant pressure of the solution.

Units: J/kmol/K. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity:

\[ \hat c_p(T,P) = \sum_k X_k \hat c^0_{p,k}(T) . \]

The heat capacity is independent of pressure. The reference-state pure- species heat capacities \( \hat c^0_{p,k}(T) \) are computed by the species thermodynamic property manager.

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 77 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::cp_R_ref(), Cantera::GasConstant, and Phase::mean_X().

Referenced by IdealSolidSolnPhase::cv_mole().

◆ cv_mole()

virtual doublereal cv_mole ( ) const

inlinevirtual

Molar heat capacity at constant volume of the solution.

Units: J/kmol/K. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity:

\[ \hat c_v(T,P) = \hat c_p(T,P) \]

The two heat capacities are equal.

Reimplemented from ThermoPhase.

Definition at line 157 of file IdealSolidSolnPhase.h.

References IdealSolidSolnPhase::cp_mole().

◆ pressure()

virtual doublereal pressure ( ) const

inlinevirtual

Pressure.

Units: Pa. For this incompressible system, we return the internally stored independent value of the pressure.

Reimplemented from ThermoPhase.

Definition at line 176 of file IdealSolidSolnPhase.h.

References IdealSolidSolnPhase::m_Pcurrent.

Referenced by IdealSolidSolnPhase::enthalpy_mole().

◆ setPressure()

void setPressure ( doublereal p )

virtual

Set the pressure at constant temperature.

Units: Pa. This method sets a constant within the object. The mass density is not a function of pressure.

Parameters

p	Input Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 107 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::calcDensity(), and IdealSolidSolnPhase::m_Pcurrent.

◆ calcDensity()

void calcDensity ( )

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

The formula for this is

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

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

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

Definition at line 84 of file IdealSolidSolnPhase.cpp.

References Cantera::dot(), IdealSolidSolnPhase::m_speciesMolarVolume, Phase::moleFractdivMMW(), and Phase::setDensity().

Referenced by IdealSolidSolnPhase::compositionChanged(), and IdealSolidSolnPhase::setPressure().

◆ setDensity()

void setDensity ( const doublereal rho )

virtual

Overridden setDensity() function is necessary because the density is not an independent variable.

This function will now throw an error condition

May have to adjust the strategy here to make the eos for these materials slightly compressible, in order to create a condition where the density is a function of the pressure.

Parameters

rho	Input density

Reimplemented from Phase.

Definition at line 96 of file IdealSolidSolnPhase.cpp.

References Phase::density().

◆ setMolarDensity()

void setMolarDensity ( const doublereal rho )

virtual

Overridden setMolarDensity() function is necessary because the density is not an independent variable.

This function will now throw an error condition.

Parameters

rho	Input Density

Reimplemented from Phase.

Definition at line 113 of file IdealSolidSolnPhase.cpp.

◆ getActivityConcentrations()

void getActivityConcentrations ( doublereal * c ) const

virtual

This method returns the array of generalized concentrations.

The generalized concentrations are used in the evaluation of the rates of progress for reactions involving species in this phase. The generalized concentration divided by the standard concentration is also equal to the activity of species.

For this implementation the activity is defined to be the mole fraction of the species. The generalized concentration is defined to be equal to the mole fraction divided by the partial molar volume. The generalized concentrations for species in this phase therefore have units of kmol/m^3. Rate constants must reflect this fact.

On a general note, the following must be true. For an ideal solution, the generalized concentration must consist of the mole fraction multiplied by a constant. The constant may be fairly arbitrarily chosen, with differences adsorbed into the reaction rate expression. 1/V_N, 1/V_k, or 1 are equally good, as long as the standard concentration is adjusted accordingly. However, it must be a constant (and not the concentration, btw, which is a function of the mole fractions) in order for the ideal solution properties to hold at the same time having the standard concentration to be independent of the mole fractions.

In this implementation the form of the generalized concentrations depend upon the member attribute, m_formGC.

HKM Note: We have absorbed the pressure dependence of the pure species state into the thermodynamics functions. Therefore the standard state on which the activities are based depend on both temperature and pressure. If we hadn't, it would have appeared in this function in a very awkward exp[] format.

Parameters

c	Pointer to array of doubles of length m_kk, which on exit will contain the generalized concentrations.

Reimplemented from ThermoPhase.

Definition at line 127 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_formGC, Phase::m_kk, IdealSolidSolnPhase::m_speciesMolarVolume, Phase::meanMolecularWeight(), and Phase::moleFractdivMMW().

◆ standardConcentration()

doublereal standardConcentration ( size_t k ) const

virtual

The standard concentration \( C^0_k \) used to normalize the generalized concentration.

In many cases, this quantity will be the same for all species in a phase. However, for this case, we will return a distinct concentration for each species. This is the inverse of the species molar volume. Units for the standard concentration are kmol/m^3.

Parameters

k	Species number: this is a require parameter, a change from the ThermoPhase base class, where it was an optional parameter.

Reimplemented from ThermoPhase.

Definition at line 151 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_formGC, Phase::m_kk, and IdealSolidSolnPhase::m_speciesMolarVolume.

◆ getActivityCoefficients()

void getActivityCoefficients ( doublereal * ac ) const

virtual

Get the array of species activity coefficients.

Parameters

ac	output vector of activity coefficients. Length: m_kk

Reimplemented from ThermoPhase.

Definition at line 164 of file IdealSolidSolnPhase.cpp.

References Phase::m_kk.

◆ getChemPotentials()

void getChemPotentials ( doublereal * mu ) const

virtual

Get the species chemical potentials.

Units: J/kmol.

This function returns a vector of chemical potentials of the species in solution.

\[ \mu_k = \mu^{ref}_k(T) + V_k * (p - p_o) + R T ln(X_k) \]

or another way to phrase this is

\[ \mu_k = \mu^o_k(T,p) + R T ln(X_k) \]

where \( \mu^o_k(T,p) = \mu^{ref}_k(T) + V_k * (p - p_o)\)

Parameters

mu	Output vector of chemical potentials.

Reimplemented from ThermoPhase.

Definition at line 171 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::gibbs_RT_ref(), Phase::m_kk, IdealSolidSolnPhase::m_Pcurrent, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_speciesMolarVolume, Phase::moleFraction(), ThermoPhase::RT(), and Cantera::SmallNumber.

◆ getChemPotentials_RT()

void getChemPotentials_RT ( doublereal * mu ) const

virtual

Get the array of non-dimensional species solution chemical potentials at the current T and P \(\mu_k / \hat R T \).

\[ \mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k + RT ln(X_k) \]

where \(V_k\) is the molar volume of pure species k. \( \mu^{ref}_k(T)\) is the chemical potential of pure species k at the reference pressure, \(P_{ref}\).

Parameters

mu	Output vector of dimensionless chemical potentials. Length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 182 of file IdealSolidSolnPhase.cpp.

References Cantera::GasConstant, IdealSolidSolnPhase::gibbs_RT_ref(), Phase::m_kk, IdealSolidSolnPhase::m_Pcurrent, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_speciesMolarVolume, Phase::moleFraction(), Cantera::SmallNumber, and Phase::temperature().

◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies ( doublereal * hbar ) const

virtual

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

Units (J/kmol). For this phase, the partial molar enthalpies are equal to the pure species enthalpies

\[ \bar h_k(T,P) = \hat h^{ref}_k(T) + (P - P_{ref}) \hat V^0_k \]

The reference-state pure-species enthalpies, \( \hat h^{ref}_k(T) \), at the reference pressure, \( P_{ref} \), are computed by the species thermodynamic property manager. They are polynomial functions of temperature.

See also: MultiSpeciesThermo

Parameters

hbar	Output vector containing partial molar enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 195 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::enthalpy_RT_ref(), ThermoPhase::RT(), and Cantera::scale().

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( doublereal * sbar ) const

virtual

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

Units: J/kmol/K. For this phase, the partial molar entropies are equal to the pure species entropies plus the ideal solution contribution.

\[ \bar s_k(T,P) = \hat s^0_k(T) - R log(X_k) \]

The reference-state pure-species entropies, \( \hat s^{ref}_k(T) \), at the reference pressure, \( P_{ref} \), are computed by the species thermodynamic property manager. They are polynomial functions of temperature.

See also: MultiSpeciesThermo

Parameters

sbar	Output vector containing partial molar entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 201 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::entropy_R_ref(), Cantera::GasConstant, Phase::m_kk, Phase::moleFraction(), and Cantera::SmallNumber.

◆ getPartialMolarCp()

void getPartialMolarCp ( doublereal * cpbar ) const

virtual

Returns an array of partial molar Heat Capacities at constant pressure of the species in the solution.

Units: J/kmol/K. For this phase, the partial molar heat capacities are equal to the standard state heat capacities.

Parameters

cpbar Output vector of partial heat capacities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 210 of file IdealSolidSolnPhase.cpp.

References Cantera::GasConstant, IdealSolidSolnPhase::getCp_R(), and Phase::m_kk.

◆ getPartialMolarVolumes()

void getPartialMolarVolumes ( doublereal * vbar ) const

virtual

returns an array of partial molar volumes of the species in the solution.

Units: m^3 kmol-1.

For this solution, the partial molar volumes are equal to the constant species molar volumes.

Parameters

vbar	Output vector of partial molar volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 218 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::getStandardVolumes().

◆ getStandardChemPotentials()

virtual void getStandardChemPotentials ( doublereal * mu0 ) const

inlinevirtual

Get the standard state chemical potentials of the species.

This is the array of chemical potentials at unit activity \( \mu^0_k(T,P) \). We define these here as the chemical potentials of the pure species at the temperature and pressure of the solution. This function is used in the evaluation of the equilibrium constant Kc. Therefore, Kc will also depend on T and P. This is the norm for liquid and solid systems.

units = J / kmol

Parameters

mu0	Output vector of standard state chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 434 of file IdealSolidSolnPhase.h.

References IdealSolidSolnPhase::getPureGibbs().

◆ getEnthalpy_RT()

void getEnthalpy_RT ( doublereal * hrt ) const

virtual

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

We assume an incompressible constant partial molar volume here:

\[ h^0_k(T,P) = h^{ref}_k(T) + (P - P_{ref}) * V_k \]

where \(V_k\) is the molar volume of pure species k. \( h^{ref}_k(T)\) is the enthalpy of the pure species k at the reference pressure, \(P_{ref}\).

Parameters

hrt	Vector of length m_kk, which on return hrt[k] will contain the nondimensional standard state enthalpy of species k.

Reimplemented from ThermoPhase.

Definition at line 243 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::enthalpy_RT_ref(), Phase::m_kk, IdealSolidSolnPhase::m_Pcurrent, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_speciesMolarVolume, and ThermoPhase::RT().

◆ getEntropy_R()

void getEntropy_R ( doublereal * sr ) const

virtual

Get the nondimensional Entropies for the species standard states at the current T and P of the solution.

Note, this is equal to the reference state entropies due to the zero volume expansivity: i.e., (dS/dP)_T = (dV/dT)_P = 0.0

Parameters

sr	Vector of length m_kk, which on return sr[k] will contain the nondimensional standard state entropy for species k.

Reimplemented from ThermoPhase.

Definition at line 252 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::entropy_R_ref().

◆ getGibbs_RT()

void getGibbs_RT ( doublereal * grt ) const

virtual

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

\[ \mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k \]

where \(V_k\) is the molar volume of pure species k. \( \mu^{ref}_k(T)\) is the chemical potential of pure species k at the reference pressure, \(P_{ref}\).

Parameters

grt	Vector of length m_kk, which on return sr[k] will contain the nondimensional standard state Gibbs function for species k.

Reimplemented from ThermoPhase.

Definition at line 234 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::gibbs_RT_ref(), Phase::m_kk, IdealSolidSolnPhase::m_Pcurrent, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_speciesMolarVolume, and ThermoPhase::RT().

◆ getPureGibbs()

void getPureGibbs ( doublereal * gpure ) const

virtual

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

We assume an incompressible constant partial molar volume here:

\[ \mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k \]

where \(V_k\) is the molar volume of pure species k. \( \mu^{ref}_k(T)\) is the chemical potential of pure species k at the reference pressure, \(P_{ref}\).

Parameters

gpure Output vector of Gibbs functions for species. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 225 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::gibbs_RT_ref(), Phase::m_kk, IdealSolidSolnPhase::m_Pcurrent, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_speciesMolarVolume, and ThermoPhase::RT().

Referenced by IdealSolidSolnPhase::getStandardChemPotentials().

◆ getIntEnergy_RT()

void getIntEnergy_RT ( doublereal * urt ) const

virtual

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 from ThermoPhase.

Definition at line 258 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::enthalpy_RT_ref(), Phase::m_kk, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_speciesMolarVolume, and ThermoPhase::RT().

◆ getCp_R()

void getCp_R ( doublereal * cpr ) const

virtual

Get the nondimensional heat capacity at constant pressure function for the species standard states at the current T and P of the solution.

\[ Cp^0_k(T,P) = Cp^{ref}_k(T) \]

where \(V_k\) is the molar volume of pure species k. \( Cp^{ref}_k(T)\) is the constant pressure heat capacity of species k at the reference pressure, \(p_{ref}\).

Parameters

cpr	Vector of length m_kk, which on return cpr[k] will contain the nondimensional constant pressure heat capacity for species k.

Reimplemented from ThermoPhase.

Definition at line 267 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::cp_R_ref().

Referenced by IdealSolidSolnPhase::getPartialMolarCp().

◆ getStandardVolumes()

void getStandardVolumes ( doublereal * vol ) const

virtual

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 from ThermoPhase.

Definition at line 273 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_speciesMolarVolume.

Referenced by IdealSolidSolnPhase::getPartialMolarVolumes().

◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref ( doublereal * hrt ) const

virtual

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 from ThermoPhase.

Definition at line 280 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::m_h0_RT, and Phase::m_kk.

◆ getGibbs_RT_ref()

void getGibbs_RT_ref ( doublereal * grt ) const

virtual

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 from ThermoPhase.

Definition at line 288 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::m_g0_RT, and Phase::m_kk.

◆ getGibbs_ref()

void getGibbs_ref ( doublereal * g ) const

virtual

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 from ThermoPhase.

Definition at line 296 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::m_g0_RT, Phase::m_kk, and ThermoPhase::RT().

◆ getEntropy_R_ref()

void getEntropy_R_ref ( doublereal * er ) const

virtual

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 from ThermoPhase.

Definition at line 314 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), Phase::m_kk, and IdealSolidSolnPhase::m_s0_R.

◆ getIntEnergy_RT_ref()

void getIntEnergy_RT_ref ( doublereal * urt ) const

virtual

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 from ThermoPhase.

Definition at line 305 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::enthalpy_RT_ref(), Phase::m_kk, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_speciesMolarVolume, and ThermoPhase::RT().

◆ getCp_R_ref()

void getCp_R_ref ( doublereal * cprt ) const

virtual

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 from ThermoPhase.

Definition at line 322 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::m_cp0_R, and Phase::m_kk.

◆ enthalpy_RT_ref()

const vector_fp & enthalpy_RT_ref ( ) const

Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

Real reason for its existence is that it also checks to see if a recalculation of the reference thermodynamics functions needs to be done.

Definition at line 330 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), and IdealSolidSolnPhase::m_h0_RT.

Referenced by IdealSolidSolnPhase::enthalpy_mole(), IdealSolidSolnPhase::getEnthalpy_RT(), IdealSolidSolnPhase::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT_ref(), and IdealSolidSolnPhase::getPartialMolarEnthalpies().

◆ gibbs_RT_ref()

const vector_fp& gibbs_RT_ref ( ) const

inline

Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

Real reason for its existence is that it also checks to see if a recalculation of the reference thermodynamics functions needs to be done.

Definition at line 540 of file IdealSolidSolnPhase.h.

References IdealSolidSolnPhase::_updateThermo(), and IdealSolidSolnPhase::m_g0_RT.

Referenced by IdealSolidSolnPhase::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), IdealSolidSolnPhase::getGibbs_RT(), IdealSolidSolnPhase::getPureGibbs(), IdealSolidSolnPhase::gibbs_mole(), and IdealSolidSolnPhase::setToEquilState().

◆ entropy_R_ref()

const vector_fp & entropy_R_ref ( ) const

Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

Real reason for its existence is that it also checks to see if a recalculation of the reference thermodynamics functions needs to be done.

Definition at line 336 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), and IdealSolidSolnPhase::m_s0_R.

Referenced by IdealSolidSolnPhase::entropy_mole(), IdealSolidSolnPhase::getEntropy_R(), and IdealSolidSolnPhase::getPartialMolarEntropies().

◆ cp_R_ref()

const vector_fp& cp_R_ref ( ) const

inline

Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

Real reason for its existence is that it also checks to see if a recalculation of the reference thermodynamics functions needs to be done.

Definition at line 559 of file IdealSolidSolnPhase.h.

References IdealSolidSolnPhase::_updateThermo(), and IdealSolidSolnPhase::m_cp0_R.

Referenced by IdealSolidSolnPhase::cp_mole(), and IdealSolidSolnPhase::getCp_R().

◆ addSpecies()

bool addSpecies ( shared_ptr< Species > spec )

virtual

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().

Reimplemented from ThermoPhase.

Definition at line 344 of file IdealSolidSolnPhase.cpp.

References ThermoPhase::addSpecies(), IdealSolidSolnPhase::m_cp0_R, IdealSolidSolnPhase::m_expg0_RT, IdealSolidSolnPhase::m_g0_RT, IdealSolidSolnPhase::m_h0_RT, Phase::m_kk, IdealSolidSolnPhase::m_pe, IdealSolidSolnPhase::m_pp, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_s0_R, IdealSolidSolnPhase::m_speciesMolarVolume, and ThermoPhase::refPressure().

◆ initThermoXML()

void initThermoXML	(	XML_Node &	phaseNode,
		const std::string &	id
	)

virtual

Import and initialize a ThermoPhase object using an XML tree.

Here we read extra information about the XML description of a phase. Regular information about elements and species and their reference state thermodynamic information have already been read at this point. For example, we do not need to call this function for ideal gas equations of state. This function is called from importPhase() after the elements and the species are initialized with default ideal solution level data.

The default implementation in ThermoPhase calls the virtual function initThermo() and then sets the "state" of the phase by looking for an XML element named "state", and then interpreting its contents by calling the virtual function setStateFromXML().

Parameters

phaseNode	This object must be the phase node of a complete XML tree description of the phase, including all of the species data. In other words while "phase" must point to an XML phase object, it must have sibling nodes "speciesData" that describe the species in the phase.
id	ID of the phase. If nonnull, a check is done to see if phaseNode is pointing to the phase with the correct id.

Reimplemented from ThermoPhase.

Definition at line 373 of file IdealSolidSolnPhase.cpp.

References Cantera::caseInsensitiveEquals(), XML_Node::child(), XML_Node::hasChild(), XML_Node::id(), ThermoPhase::initThermoXML(), and IdealSolidSolnPhase::setStandardConcentrationModel().

◆ setToEquilState()

void setToEquilState ( const doublereal * lambda_RT )

virtual

This method is used by the ChemEquil equilibrium solver.

It sets the state such that the chemical potentials satisfy

\[ \frac{\mu_k}{\hat R T} = \sum_m A_{k,m} \left(\frac{\lambda_m} {\hat R T}\right) \]

where \( \lambda_m \) is the element potential of element m. The temperature is unchanged. Any phase (ideal or not) that implements this method can be equilibrated by ChemEquil.

Parameters

lambda_RT Input vector of dimensionless element potentials The length is equal to nElements().

Reimplemented from ThermoPhase.

Definition at line 409 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::gibbs_RT_ref(), Phase::m_kk, IdealSolidSolnPhase::m_pp, IdealSolidSolnPhase::m_Pref, Phase::nAtoms(), Phase::nElements(), and ThermoPhase::setState_PX().

◆ setStandardConcentrationModel()

void setStandardConcentrationModel ( const std::string & model )

Set the form for the standard and generalized concentrations.

Must be one of 'unity', 'molar_volume', or 'solvent_volume'. The default is 'unity'.

m_formGC	GeneralizedConc	StandardConc
unity	X_k	1.0
molar_volume	X_k / V_k	1.0 / V_k
solvent_volume	X_k / V_N	1.0 / V_N

The value and form of the generalized concentration will affect reaction rate constants involving species in this phase.

Definition at line 426 of file IdealSolidSolnPhase.cpp.

References Cantera::caseInsensitiveEquals(), and IdealSolidSolnPhase::m_formGC.

Referenced by IdealSolidSolnPhase::initThermoXML().

◆ speciesMolarVolume()

double speciesMolarVolume ( int k ) const

Report the molar volume of species k.

units - \( m^3 kmol^-1 \)

Parameters

k	species index

Definition at line 440 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_speciesMolarVolume.

◆ getSpeciesMolarVolumes()

void getSpeciesMolarVolumes ( doublereal * smv ) const

Fill in a return vector containing the species molar volumes.

units - \( m^3 kmol^-1 \)

Parameters

smv	output vector containing species molar volumes. Length: m_kk.

Definition at line 445 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_speciesMolarVolume.

◆ compositionChanged()

void compositionChanged ( )

protectedvirtual

Apply changes to the state which are needed after the composition changes.

This function is called after any call to setMassFractions(), setMoleFractions(), or similar. For phases which need to execute a callback after any change to the composition, it should be done by overriding this function rather than overriding all of the composition- setting functions. Derived class implementations of compositionChanged() should call the parent class method as well.

Reimplemented from Phase.

Definition at line 119 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::calcDensity(), and Phase::compositionChanged().

◆ _updateThermo()

void _updateThermo ( ) const

private

This function gets called for every call to functions in this class.

It checks to see whether the temperature has changed and thus the reference thermodynamics functions for all of the species must be recalculated. If the temperature has changed, the species thermo manager is called to recalculate G, Cp, H, and S at the current temperature.

Definition at line 450 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_cp0_R, IdealSolidSolnPhase::m_g0_RT, IdealSolidSolnPhase::m_h0_RT, Phase::m_kk, IdealSolidSolnPhase::m_pe, IdealSolidSolnPhase::m_s0_R, ThermoPhase::m_spthermo, ThermoPhase::m_tlast, ThermoPhase::RT(), Phase::temperature(), and MultiSpeciesThermo::update().

Referenced by IdealSolidSolnPhase::cp_R_ref(), IdealSolidSolnPhase::enthalpy_RT_ref(), IdealSolidSolnPhase::entropy_R_ref(), IdealSolidSolnPhase::getCp_R_ref(), IdealSolidSolnPhase::getEnthalpy_RT_ref(), IdealSolidSolnPhase::getEntropy_R_ref(), IdealSolidSolnPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_RT_ref(), and IdealSolidSolnPhase::gibbs_RT_ref().

Member Data Documentation

◆ m_formGC

int m_formGC

protected

The standard concentrations can have one of three different forms: 0 = 'unity', 1 = 'molar_volume', 2 = 'solvent_volume'.

See setStandardConcentrationModel().

Definition at line 626 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::getActivityConcentrations(), IdealSolidSolnPhase::setStandardConcentrationModel(), and IdealSolidSolnPhase::standardConcentration().

◆ m_Pref

doublereal m_Pref

protected

Value of the reference pressure for all species in this phase.

The T dependent polynomials are evaluated at the reference pressure. Note, because this is a single value, all species are required to have the same reference pressure.

Definition at line 634 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::addSpecies(), IdealSolidSolnPhase::enthalpy_mole(), IdealSolidSolnPhase::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), IdealSolidSolnPhase::getEnthalpy_RT(), IdealSolidSolnPhase::getGibbs_RT(), IdealSolidSolnPhase::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT_ref(), IdealSolidSolnPhase::getPureGibbs(), and IdealSolidSolnPhase::setToEquilState().

◆ m_Pcurrent

doublereal m_Pcurrent

protected

m_Pcurrent = The current pressure Since the density isn't a function of pressure, but only of the mole fractions, we need to independently specify the pressure.

The density variable which is inherited as part of the State class, m_dens, is always kept current whenever T, P, or X[] change.

Definition at line 643 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), IdealSolidSolnPhase::getEnthalpy_RT(), IdealSolidSolnPhase::getGibbs_RT(), IdealSolidSolnPhase::getPureGibbs(), IdealSolidSolnPhase::pressure(), and IdealSolidSolnPhase::setPressure().

◆ m_speciesMolarVolume

vector_fp m_speciesMolarVolume

protected

Vector of molar volumes for each species in the solution.

Species molar volumes \( m^3 kmol^-1 \)

Definition at line 649 of file IdealSolidSolnPhase.h.

◆ m_h0_RT

vector_fp m_h0_RT

mutableprotected

Vector containing the species reference enthalpies at T = m_tlast.

Definition at line 652 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::addSpecies(), IdealSolidSolnPhase::enthalpy_RT_ref(), and IdealSolidSolnPhase::getEnthalpy_RT_ref().

◆ m_cp0_R

vector_fp m_cp0_R

mutableprotected

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

Definition at line 656 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::addSpecies(), IdealSolidSolnPhase::cp_R_ref(), and IdealSolidSolnPhase::getCp_R_ref().

◆ m_g0_RT

vector_fp m_g0_RT

mutableprotected

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

Definition at line 659 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::addSpecies(), IdealSolidSolnPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_RT_ref(), and IdealSolidSolnPhase::gibbs_RT_ref().

◆ m_s0_R

vector_fp m_s0_R

mutableprotected

Vector containing the species reference entropies at T = m_tlast.

Definition at line 662 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::addSpecies(), IdealSolidSolnPhase::entropy_R_ref(), and IdealSolidSolnPhase::getEntropy_R_ref().

◆ m_expg0_RT

vector_fp m_expg0_RT

mutableprotected

Vector containing the species reference exp(-G/RT) functions at T = m_tlast.

Definition at line 666 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::addSpecies().

◆ m_pe

vector_fp m_pe

mutableprotected

Vector of potential energies for the species.

Definition at line 669 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::_updateThermo(), and IdealSolidSolnPhase::addSpecies().

◆ m_pp

vector_fp m_pp

mutableprotected

Temporary array used in equilibrium calculations.

Definition at line 672 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::addSpecies(), and IdealSolidSolnPhase::setToEquilState().

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

Public Member Functions

Protected Member Functions

Protected Attributes

Utility Functions

Detailed Description

Constructor & Destructor Documentation

◆ IdealSolidSolnPhase() [1/3]

◆ IdealSolidSolnPhase() [2/3]

◆ IdealSolidSolnPhase() [3/3]

Member Function Documentation

◆ type()

◆ enthalpy_mole()

◆ entropy_mole()

◆ gibbs_mole()

◆ cp_mole()

◆ cv_mole()

◆ pressure()

◆ setPressure()

◆ calcDensity()

◆ setDensity()

◆ setMolarDensity()

◆ getActivityConcentrations()

◆ standardConcentration()

◆ getActivityCoefficients()

◆ getChemPotentials()

◆ getChemPotentials_RT()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarEntropies()

◆ getPartialMolarCp()

◆ getPartialMolarVolumes()

◆ getStandardChemPotentials()

◆ getEnthalpy_RT()

◆ getEntropy_R()

◆ getGibbs_RT()

◆ getPureGibbs()

◆ getIntEnergy_RT()

◆ getCp_R()

◆ getStandardVolumes()

◆ getEnthalpy_RT_ref()

◆ getGibbs_RT_ref()

◆ getGibbs_ref()

◆ getEntropy_R_ref()

◆ getIntEnergy_RT_ref()

◆ getCp_R_ref()

◆ enthalpy_RT_ref()

◆ gibbs_RT_ref()

◆ entropy_R_ref()

◆ cp_R_ref()

◆ addSpecies()

◆ initThermoXML()

◆ setToEquilState()

◆ setStandardConcentrationModel()

◆ speciesMolarVolume()

◆ getSpeciesMolarVolumes()

◆ compositionChanged()

◆ _updateThermo()

Member Data Documentation

◆ m_formGC

◆ m_Pref

◆ m_Pcurrent

◆ m_speciesMolarVolume

◆ m_h0_RT

◆ m_cp0_R

◆ m_g0_RT

◆ m_s0_R

◆ m_expg0_RT

◆ m_pe

◆ m_pp