Cantera  2.2.1
MixtureFugacityTP Class Reference

This is a filter class for ThermoPhase that implements some preparatory steps for efficiently handling mixture of gases that whose standard states are defined as ideal gases, but which describe also non-ideal solutions. More...

#include <MixtureFugacityTP.h>

Inheritance diagram for MixtureFugacityTP:
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Collaboration diagram for MixtureFugacityTP:
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## Public Member Functions

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

virtual void setPressure (doublereal p)
Set the internally stored pressure (Pa) at constant temperature and composition. More...

virtual void setState_TP (doublereal T, doublereal pres)
Set the temperature and pressure at the same time. More...

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

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

virtual void setMassFractions (const doublereal *const y)
Set the mass fractions to the specified values, and then normalize them so that they sum to 1.0. More...

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

virtual void setMoleFractions (const doublereal *const x)
Set the mole fractions to the specified values, and then normalize them so that they sum to 1.0. More...

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

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

doublereal pressure () const
Returns the current pressure of the phase. More...

Constructors and Duplicators for MixtureFugacityTP
MixtureFugacityTP ()
Constructor. More...

MixtureFugacityTP (const MixtureFugacityTP &b)
Copy Constructor. More...

MixtureFugacityTPoperator= (const MixtureFugacityTP &b)
Assignment operator. More...

virtual ThermoPhaseduplMyselfAsThermoPhase () const
Duplication routine. More...

Utilities
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 void setForcedSolutionBranch (int solnBranch)
Set the solution branch to force the ThermoPhase to exist on one branch or another. More...

virtual int forcedSolutionBranch () const
Report the solution branch which the solution is restricted to. More...

virtual int reportSolnBranchActual () const
Report the solution branch which the solution is actually on. More...

virtual void getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const
Get the array of log concentration-like derivatives of the log activity coefficients. More...

Partial Molar Properties of the Solution
void getChemPotentials_RT (doublereal *mu) const
Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies. More...

Properties of the Standard State of the Species in the Solution

Within MixtureFugacityTP, these properties are calculated via a common routine, _updateStandardStateThermo(), which must be overloaded in inherited objects. The values are cached within this object, and are not recalculated unless the temperature or pressure changes.

virtual void getStandardChemPotentials (doublereal *mu) const
Get the array of chemical potentials at unit activity. More...

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

virtual void getEntropy_R (doublereal *sr) const
Get the array of nondimensional Enthalpy functions for the standard state species. More...

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

void getPureGibbs (doublereal *gpure) const
Get the pure Gibbs free energies of each species. More...

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

virtual void getCp_R (doublereal *cpr) const
Get the nondimensional Heat Capacities at constant pressure for the standard state of the species at the current T and P. More...

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

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

virtual ~ThermoPhase ()
Destructor. Deletes the species thermo manager. More...

ThermoPhase (const ThermoPhase &right)
Copy Constructor for the ThermoPhase object. More...

ThermoPhaseoperator= (const ThermoPhase &right)
Assignment operator. More...

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

virtual int eosType () const
Equation of state type flag. 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 int k) const
Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) 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 enthalpy_mole () const
Molar enthalpy. Units: J/kmol. More...

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

virtual doublereal entropy_mole () const
Molar entropy. Units: J/kmol/K. More...

virtual doublereal gibbs_mole () const
Molar Gibbs function. Units: J/kmol. More...

virtual doublereal cp_mole () const
Molar heat capacity at constant pressure. Units: J/kmol/K. More...

virtual doublereal cv_mole () const
Molar heat capacity at constant volume. Units: J/kmol/K. More...

virtual doublereal cv_vib (int, double) const

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 void getActivityConcentrations (doublereal *c) const
This method returns an array of generalized concentrations. More...

virtual doublereal standardConcentration (size_t k=0) const
Return the standard concentration for the kth species. More...

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

virtual void getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const
Returns the units of the standard and generalized concentrations. 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 getActivityCoefficients (doublereal *ac) const
Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration. More...

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

virtual void getChemPotentials (doublereal *mu) const
Get the species chemical potentials. Units: J/kmol. More...

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

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

virtual void getPartialMolarCp (doublereal *cpbar) const
Return an array of partial molar heat capacities for the species in the mixture. More...

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

virtual void getdPartialMolarVolumes_dT (doublereal *d_vbar_dT) const
Return an array of derivatives of partial molar volumes wrt temperature for the species in the mixture. More...

virtual void getdPartialMolarVolumes_dP (doublereal *d_vbar_dP) const
Return an array of derivatives of partial molar volumes wrt pressure for the species in the mixture. More...

virtual void getdStandardVolumes_dT (doublereal *d_vol_dT) const
Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution. More...

virtual void getdStandardVolumes_dP (doublereal *d_vol_dP) const
Get the derivative molar volumes of the species standard states wrt pressure at the current T and P of the solution. 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 setReferenceComposition (const doublereal *const x)
Sets the reference composition. More...

virtual void getReferenceComposition (doublereal *const x) const
Gets the reference composition. More...

doublereal enthalpy_mass () const
Specific enthalpy. More...

doublereal intEnergy_mass () const
Specific internal energy. More...

doublereal entropy_mass () const
Specific entropy. More...

doublereal gibbs_mass () const
Specific Gibbs function. More...

doublereal cp_mass () const
Specific heat at constant pressure. More...

doublereal cv_mass () const
Specific heat at constant volume. 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_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 (doublereal h, doublereal p, doublereal tol=1.e-4)
Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More...

virtual void setState_UV (doublereal u, doublereal v, doublereal tol=1.e-4)
Set the specific internal energy (J/kg) and specific volume (m^3/kg). More...

virtual void setState_SP (doublereal s, doublereal p, doublereal tol=1.e-4)
Set the specific entropy (J/kg/K) and pressure (Pa). More...

virtual void setState_SV (doublereal s, doublereal v, doublereal tol=1.e-4)
Set the specific entropy (J/kg/K) and specific volume (m^3/kg). 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...

virtual void setToEquilState (const doublereal *lambda_RT)
This method is used by the ChemEquil equilibrium solver. 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 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 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 bool addSpecies (shared_ptr< Species > spec)
Add a Species to this Phase. 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...

void setSpeciesThermo (SpeciesThermo *spthermo)
Install a species thermodynamic property manager. More...

virtual SpeciesThermospeciesThermo (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 installSlavePhases (Cantera::XML_Node *phaseNode)
Add in species from Slave phases. 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 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 (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...

virtual ~Phase ()
Destructor. More...

Phase (const Phase &right)
Copy Constructor. More...

Phaseoperator= (const Phase &right)
Assignment operator. More...

XML_Nodexml () 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 Write to vector 'state' the current internal state. 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_fpmolecularWeights () const
Return a const reference to the internal vector of molecular weights. More...

doublereal size (size_t k) const
This routine returns the size of species k. More...

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...

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_fpatomicWeights () 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 Throws an exception if m is greater than nElements()-1. More...

void checkElementArraySize (size_t mm) const
Check that an array size is at least nElements() Throws an exception if mm is less than 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 Throws an exception if k is greater than nSpecies()-1. More...

void checkSpeciesArraySize (size_t kk) const
Check that an array size is at least nSpecies() Throws an exception if kk is less than 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...

void getMoleFractionsByName (compositionMap &x) const
Get the mole fractions by name. 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...

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...

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...

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 setDensity (const doublereal density_)
Set the internally stored density (kg/m^3) of the phase Note the density of a phase is an independent variable. More...

virtual void setMolarDensity (const doublereal molarDensity)
Set the internally stored molar density (kmol/m^3) of the phase. 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 mean_Y (const doublereal *const Q) const
Evaluate the mass-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...

doublereal sum_xlogQ (doublereal *const Q) const
Evaluate $$\sum_k X_k \log Q_k$$. 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 from an XML specification. More...

void addUniqueElement (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, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

Add all elements referenced in an XML_Node tree. More...

void freezeElements ()

bool elementsFrozen ()
True if freezeElements has been called. More...

size_t addUniqueElementAfterFreeze (const std::string &symbol, doublereal weight, int atomicNumber, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void addSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)

void addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)
Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name. More...

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

shared_ptr< Speciesspecies (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...

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

void setMoleFractions_NoState (const doublereal *const x)

virtual void _updateReferenceStateThermo () const
Updates the reference state thermodynamic functions at the current T of the solution. 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

doublereal m_Pcurrent
Current value of the pressures. More...

std::vector< doublereal > moleFractions_
Storage for the current values of the mole fractions of the species. More...

int iState_
Current state of the fluid. More...

int forcedState_
Force the system to be on a particular side of the spinodal curve. More...

doublereal m_Tlast_ref
The last temperature at which the reference state thermodynamic properties were calculated at. More...

doublereal m_logc0
Temporary storage for log of p/rt. More...

vector_fp m_h0_RT
Temporary storage for dimensionless reference state enthalpies. More...

vector_fp m_cp0_R
Temporary storage for dimensionless reference state heat capacities. More...

vector_fp m_g0_RT
Temporary storage for dimensionless reference state Gibbs energies. More...

vector_fp m_s0_R
Temporary storage for dimensionless reference state entropies. More...

spinodalFunc * fdpdv_

Protected Attributes inherited from ThermoPhase
SpeciesThermom_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. 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...

std::vector< doublereal > xMol_Ref
Reference Mole Fraction Composition. 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_speciesSize
Vector of species sizes. 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...

## Thermodynamic Values for the Species Reference States (MixtureFugacityTP)

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...

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

virtual void getEntropy_R_ref (doublereal *er) const

virtual void getCp_R_ref (doublereal *cprt) const

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

const vector_fpgibbs_RT_ref () 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...

## Initialization Methods - For Internal use

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 initThermo ()

virtual void initThermoXML (XML_Node &phaseNode, const std::string &id)
Initialize a ThermoPhase object, potentially reading activity coefficient information from an XML database. More...

void initLengths ()

## Special Functions for fugacity classes

virtual doublereal liquidVolEst (doublereal TKelvin, doublereal &pres) const
Estimate for the molar volume of the liquid. More...

virtual doublereal densityCalc (doublereal TKelvin, doublereal pressure, int phaseRequested, doublereal rhoguess)
Calculates the density given the temperature and the pressure and a guess at the density. More...

int phaseState (bool checkState=false) const
Returns the Phase State flag for the current state of the object. More...

virtual doublereal densSpinodalLiquid () const
Return the value of the density at the liquid spinodal point (on the liquid side) for the current temperature. More...

virtual doublereal densSpinodalGas () const
Return the value of the density at the gas spinodal point (on the gas side) for the current temperature. More...

doublereal calculatePsat (doublereal TKelvin, doublereal &molarVolGas, doublereal &molarVolLiquid)
Calculate the saturation pressure at the current mixture content for the given temperature. More...

virtual doublereal satPressure (doublereal TKelvin)
Calculate the saturation pressure at the current mixture content for the given temperature. More...

doublereal z () const
Calculate the value of z. More...

virtual doublereal sresid () const
Calculate the deviation terms for the total entropy of the mixture from the ideal gas mixture. More...

virtual doublereal hresid () const
Calculate the deviation terms for the total enthalpy of the mixture from the ideal gas mixture. More...

virtual doublereal psatEst (doublereal TKelvin) const
Estimate for the saturation pressure. More...

int corr0 (doublereal TKelvin, doublereal pres, doublereal &densLiq, doublereal &densGas, doublereal &liqGRT, doublereal &gasGRT)
Utility routine in the calculation of the saturation pressure. More...

virtual doublereal pressureCalc (doublereal TKelvin, doublereal molarVol) const
Calculate the pressure given the temperature and the molar volume. More...

virtual doublereal dpdVCalc (doublereal TKelvin, doublereal molarVol, doublereal &presCalc) const
Calculate the pressure and the pressure derivative given the temperature and the molar volume. More...

virtual void updateMixingExpressions ()

Public Attributes inherited from Phase
enum CT_RealNumber_Range_Behavior realNumberRangeBehavior_
Overflow behavior of real number calculations involving this thermo object. More...

## Detailed Description

This is a filter class for ThermoPhase that implements some preparatory steps for efficiently handling mixture of gases that whose standard states are defined as ideal gases, but which describe also non-ideal solutions.

In addition a multicomponent liquid phase below the critical temperature of the mixture is also allowed. The main subclass is currently a mixture Redlich-Kwong class.

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

The other concept is that the current state of the mixture is tracked. The state variable is either GAS, LIQUID, or SUPERCRIT fluid. Additionally, the variable LiquidContent is used and may vary between 0 and 1.

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

Typically, only one liquid phase is allowed to be formed within these classes. Additionally, there is an inherent contradiction between three phase models and the ThermoPhase class. The ThermoPhase class is really only meant to represent a single instantiation of a phase. The three phase models may be in equilibrium with multiple phases of the fluid in equilibrium with each other. This has yet to be resolved.

This class is usually used for non-ideal gases.

Definition at line 69 of file MixtureFugacityTP.h.

## Constructor & Destructor Documentation

 MixtureFugacityTP ( )

Constructor.

Definition at line 23 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::duplMyselfAsThermoPhase().

 MixtureFugacityTP ( const MixtureFugacityTP & b )

Copy Constructor.

Parameters
 b Object to be copied

Definition at line 32 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::operator=().

## Member Function Documentation

 MixtureFugacityTP & operator= ( const MixtureFugacityTP & b )

Assignment operator.

Parameters
 b Object to be copied

Definition at line 43 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::MixtureFugacityTP(), and RedlichKwongMFTP::operator=().

 ThermoPhase * duplMyselfAsThermoPhase ( ) const
virtual

Duplication routine.

Returns
Returns a duplication

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 68 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::MixtureFugacityTP().

 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

Reimplemented from ThermoPhase.

Definition at line 73 of file MixtureFugacityTP.cpp.

References Cantera::cSS_CONVENTION_TEMPERATURE.

 void setForcedSolutionBranch ( int solnBranch )
virtual

Set the solution branch to force the ThermoPhase to exist on one branch or another.

Parameters
 solnBranch Branch that the solution is restricted to. the value -1 means gas. The value -2 means unrestricted. Values of zero or greater refer to species dominated condensed phases.

Definition at line 78 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::forcedState_.

 int forcedSolutionBranch ( ) const
virtual

Report the solution branch which the solution is restricted to.

Returns
Branch that the solution is restricted to. the value -1 means gas. The value -2 means unrestricted. Values of zero or greater refer to species dominated condensed phases.

Definition at line 83 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::forcedState_.

 int reportSolnBranchActual ( ) const
virtual

Report the solution branch which the solution is actually on.

Returns
Branch that the solution is restricted to. the value -1 means gas. The value -2 means superfluid.. Values of zero or greater refer to species dominated condensed phases.

Definition at line 88 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::iState_.

 virtual void getdlnActCoeffdlnN_diag ( doublereal * dlnActCoeffdlnN_diag ) const
inlinevirtual

Get the array of log concentration-like 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 (i.e. moles) that represents the standard state.

This quantity is to be used in conjunction with derivatives of that concentration-like 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 from ThermoPhase.

Definition at line 154 of file MixtureFugacityTP.h.

 void getChemPotentials_RT ( doublereal * mu ) const
virtual

Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.

$$\mu_k / \hat R T$$. Units: unitless

We close the loop on this function, here, calling getChemPotentials() and then dividing by RT. No need for child classes to handle.

Parameters
 mu Output vector of non-dimensional species chemical potentials Length: m_kk.

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 97 of file MixtureFugacityTP.cpp.

References ThermoPhase::_RT(), ThermoPhase::getChemPotentials(), and Phase::m_kk.

 void getStandardChemPotentials ( doublereal * mu ) const
virtual

Get the array of chemical potentials at unit activity.

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters
 mu Output vector of standard state chemical potentials. length = m_kk. units are J / kmol.

Reimplemented from ThermoPhase.

Definition at line 110 of file MixtureFugacityTP.cpp.

 void getEnthalpy_RT ( doublereal * hrt ) const
virtual

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters
 hrt Output vector of standard state enthalpies. length = m_kk. units are unitless.

Reimplemented from ThermoPhase.

Definition at line 121 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::getEnthalpy_RT_ref().

 void getEntropy_R ( doublereal * sr ) const
virtual

Get the array of nondimensional Enthalpy functions for the standard state species.

at the current T and P of the solution. For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters
 sr Output vector of nondimensional standard state entropies. length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 132 of file MixtureFugacityTP.cpp.

 void getGibbs_RT ( doublereal * grt ) const
virtual

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters
 grt Output vector of nondimensional standard state Gibbs free energies. length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 142 of file MixtureFugacityTP.cpp.

 void getPureGibbs ( doublereal * gpure ) const
virtual

Get the pure Gibbs free energies of each species.

Species are assumed to be in their standard states. This is the same as getStandardChemPotentials().

Parameters
 [out] gpure Array of standard state Gibbs free energies. length = m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 152 of file MixtureFugacityTP.cpp.

 void getIntEnergy_RT ( doublereal * urt ) const
virtual

Returns the vector of nondimensional internal Energies of the standard state at the current temperature and pressure of the solution for each species.

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

$u^{ss}_k(T,P) = h^{ss}_k(T) - P * V^{ss}_k$

Parameters
 urt Output vector of nondimensional standard state internal energies. length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 162 of file MixtureFugacityTP.cpp.

Referenced by RedlichKwongMFTP::getPartialMolarIntEnergies().

 void getCp_R ( doublereal * cpr ) const
virtual

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters
 cpr Output vector containing the the nondimensional Heat Capacities at constant pressure for the standard state of the species. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 171 of file MixtureFugacityTP.cpp.

Referenced by RedlichKwongMFTP::getPartialMolarCp().

 void getStandardVolumes ( doublereal * vol ) const
virtual

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

units = m^3 / kmol

Parameters
 vol Output vector of species volumes. length = m_kk. units = m^3 / kmol

Reimplemented from ThermoPhase.

Definition at line 177 of file MixtureFugacityTP.cpp.

Referenced by RedlichKwongMFTP::standardConcentration().

 void setTemperature ( const doublereal temp )
virtual

Set the temperature of the phase.

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

Parameters
 temp Temperature (kelvin)

Reimplemented from Phase.

Reimplemented in RedlichKwongMFTP.

Definition at line 285 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::calculatePsat().

 void setPressure ( doublereal p )
virtual

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

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

Parameters
 p input Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 291 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::setState_TP(), and Phase::temperature().

 void calcDensity ( )
protectedvirtual

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

The formula for this is

$\rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}}$

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

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

Reimplemented in RedlichKwongMFTP.

Definition at line 333 of file MixtureFugacityTP.cpp.

 void setState_TP ( doublereal T, doublereal pres )
virtual

Set the temperature and pressure at the same time.

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

Parameters
 T temperature (kelvin) pres pressure (pascal)

Reimplemented from ThermoPhase.

Definition at line 339 of file MixtureFugacityTP.cpp.

 void setState_TR ( doublereal T, doublereal rho )
virtual

Set the internally stored temperature (K) and density (kg/m^3)

Parameters
 T Temperature in kelvin rho Density (kg/m^3)

Definition at line 421 of file MixtureFugacityTP.cpp.

 void setState_TPX ( doublereal t, doublereal p, const doublereal * 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.

Reimplemented from ThermoPhase.

Definition at line 435 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::setState_TP().

 void setMassFractions ( const doublereal *const y )
virtual

Set the mass fractions to the specified values, and then normalize them so that they sum to 1.0.

Parameters
 y Array of unnormalized mass fraction values (input). Must have a length greater than or equal to the number of species.

Reimplemented from Phase.

Reimplemented in RedlichKwongMFTP.

Definition at line 296 of file MixtureFugacityTP.cpp.

Referenced by RedlichKwongMFTP::setMassFractions().

 void setMassFractions_NoNorm ( const doublereal *const y )
virtual

Set the mass fractions to the specified values without normalizing.

This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.

Parameters
 y Input vector of mass fractions. Length is m_kk.

Reimplemented from Phase.

Reimplemented in RedlichKwongMFTP.

Definition at line 302 of file MixtureFugacityTP.cpp.

Referenced by RedlichKwongMFTP::setMassFractions_NoNorm().

 void setMoleFractions ( const doublereal *const x )
virtual

Set the mole fractions to the specified values, and then normalize them so that they sum to 1.0.

Parameters
 x Array of unnormalized mole fraction values (input). Must have a length greater than or equal to the number of species.

Reimplemented from Phase.

Reimplemented in RedlichKwongMFTP.

Definition at line 308 of file MixtureFugacityTP.cpp.

 void setMoleFractions_NoNorm ( const doublereal *const x )
virtual

Set the mole fractions to the specified values without normalizing.

This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.

Parameters
 x Input vector of mole fractions. Length is m_kk.

Reimplemented from Phase.

Reimplemented in RedlichKwongMFTP.

Definition at line 314 of file MixtureFugacityTP.cpp.

 void setConcentrations ( const doublereal *const c )
virtual

Set the concentrations to the specified values within the phase.

Parameters
 c The input vector to this routine is in dimensional units. For volumetric phases c[k] is the concentration of the kth species in kmol/m3. For surface phases, c[k] is the concentration in kmol/m2. The length of the vector is the number of species in the phase.

Reimplemented from Phase.

Reimplemented in RedlichKwongMFTP.

Definition at line 320 of file MixtureFugacityTP.cpp.

Referenced by RedlichKwongMFTP::setConcentrations().

 doublereal pressure ( ) const
inlinevirtual

Returns the current pressure of the phase.

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

Returns
return the pressure in pascals.

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 421 of file MixtureFugacityTP.h.

References MixtureFugacityTP::m_Pcurrent.

 void _updateReferenceStateThermo ( ) const
protectedvirtual

Updates the reference state thermodynamic functions at the current T of the solution.

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

This function is responsible for updating the following internal members:

• m_h0_RT;
• m_cp0_R;
• m_g0_RT;
• m_s0_R;

Definition at line 976 of file MixtureFugacityTP.cpp.

 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.

There are also temporary variables for holding the species reference-state values of Cp, H, S, and V at the last temperature and reference pressure called. These functions are not recalculated if a new call is made using the previous temperature. All calculations are done within the routine _updateRefStateThermo().

Parameters
 hrt Output vector contains the nondimensional enthalpies of the reference state of the species length = m_kk, units = dimensionless.

Reimplemented from ThermoPhase.

Definition at line 191 of file MixtureFugacityTP.cpp.

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

Modify the value of the 298 K Heat of Formation of the standard state 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 Index of the species Hf298New Specify the new value of the Heat of Formation at 298K and 1 bar. units = J/kmol.

Reimplemented from ThermoPhase.

Definition at line 126 of file MixtureFugacityTP.cpp.

 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 contains the nondimensional Gibbs free energies of the reference state of the species length = m_kk, units = dimensionless.

Reimplemented from ThermoPhase.

Definition at line 197 of file MixtureFugacityTP.cpp.

Referenced by RedlichKwongMFTP::setToEquilState().

 const vector_fp & gibbs_RT_ref ( ) const
protected

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.

Returns
Output vector contains the nondimensional Gibbs free energies of the reference state of the species length = m_kk, units = dimensionless.

Definition at line 209 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::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. units = J/kmol

Parameters
 g Output vector contain the Gibbs free energies of the reference state of the species length = m_kk, units = J/kmol.

Reimplemented from ThermoPhase.

Definition at line 203 of file MixtureFugacityTP.cpp.

References ThermoPhase::_RT(), MixtureFugacityTP::gibbs_RT_ref(), and Cantera::scale().

Referenced by RedlichKwongMFTP::getChemPotentials().

 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 the species.

Parameters
 er Output vector contain the nondimensional entropies of the species in their reference states length: m_kk, units: dimensionless.

Reimplemented from ThermoPhase.

Definition at line 215 of file MixtureFugacityTP.cpp.

Referenced by RedlichKwongMFTP::getPartialMolarEntropies().

 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 the species.

Parameters
 cprt Output vector contains the nondimensional heat capacities of the species in their reference states length: m_kk, units: dimensionless.

Reimplemented from ThermoPhase.

Definition at line 221 of file MixtureFugacityTP.cpp.

 void getStandardVolumes_ref ( doublereal * vol ) const
virtual

Get the molar volumes of the species reference states at the current T and reference pressure 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 227 of file MixtureFugacityTP.cpp.

 void setStateFromXML ( const XML_Node & state )
virtual

Set the initial state of the phase to the conditions specified in the state XML element.

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().

This method sets the temperature, pressure, and mole fraction vector to a set default value.

Parameters
 state An XML_Node object corresponding to the "state" entry for this phase in the input file.

Reimplemented from ThermoPhase.

Definition at line 236 of file MixtureFugacityTP.cpp.

 void initThermo ( )
virtual

Initialize the object

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. When importing a CTML phase description, this method is called after calling installSpecies() for each species in the phase. It's called before calling initThermoXML() for the phase. Therefore, it's the correct place for initializing vectors which have lengths equal to the number of species.

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 269 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::initLengths(), and ThermoPhase::initThermo().

Referenced by RedlichKwongMFTP::initThermo().

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

Initialize a ThermoPhase object, potentially reading activity coefficient information from an XML database.

This routine initializes the lengths in the current object and then calls the parent routine. 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. When importing a CTML phase description, this method is called just prior to returning from function importPhase().

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.

Reimplemented in RedlichKwongMFTP.

Definition at line 441 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::initLengths(), and ThermoPhase::initThermoXML().

Referenced by RedlichKwongMFTP::initThermoXML().

 void initLengths ( )
private

Initialize the internal lengths in this object.

Definition at line 275 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::initThermo(), and MixtureFugacityTP::initThermoXML().

 doublereal z ( ) const
protected

Calculate the value of z.

$z = \frac{P v}{ R T}$

returns the value of z

Definition at line 447 of file MixtureFugacityTP.cpp.

Referenced by RedlichKwongMFTP::hresid(), and RedlichKwongMFTP::sresid().

 doublereal sresid ( ) const
protectedvirtual

Calculate the deviation terms for the total entropy of the mixture from the ideal gas mixture.

Reimplemented in RedlichKwongMFTP.

Definition at line 452 of file MixtureFugacityTP.cpp.

 doublereal hresid ( ) const
protectedvirtual

Calculate the deviation terms for the total enthalpy of the mixture from the ideal gas mixture.

Reimplemented in RedlichKwongMFTP.

Definition at line 457 of file MixtureFugacityTP.cpp.

 doublereal psatEst ( doublereal TKelvin ) const
protectedvirtual

Estimate for the saturation pressure.

Note: this is only used as a starting guess for later routines that actually calculate an accurate value for the saturation pressure.

Parameters
 TKelvin temperature in kelvin
Returns
returns the estimated saturation pressure at the given temperature

Definition at line 462 of file MixtureFugacityTP.cpp.

References ThermoPhase::critPressure(), and ThermoPhase::critTemperature().

 doublereal liquidVolEst ( doublereal TKelvin, doublereal & pres ) const
virtual

Estimate for the molar volume of the liquid.

Note: this is only used as a starting guess for later routines that actually calculate an accurate value for the liquid molar volume. This routine doesn't change the state of the system.

Parameters
 TKelvin temperature in kelvin pres Pressure in Pa. This is used as an initial guess. If the routine needs to change the pressure to find a stable liquid state, the new pressure is returned in this variable.
Returns
Returns the estimate of the liquid volume. If the liquid can't be found, this routine returns -1.

Reimplemented in RedlichKwongMFTP.

Definition at line 473 of file MixtureFugacityTP.cpp.

 doublereal densityCalc ( doublereal TKelvin, doublereal pressure, int phaseRequested, doublereal rhoguess )
virtual

Calculates the density given the temperature and the pressure and a guess at the density.

Note, below T_c, this is a multivalued function. We do not cross the vapor dome in this. This is protected because it is called during setState_TP() routines. Infinite loops would result if it were not protected.

-> why is this not const?

parameters:

Parameters
 TKelvin Temperature in Kelvin pressure Pressure in Pascals (Newton/m**2) phaseRequested int representing the phase whose density we are requesting. If we put a gas or liquid phase here, we will attempt to find a volume in that part of the volume space, only, in this routine. A value of FLUID_UNDEFINED means that we will accept anything. rhoguess Guessed density of the fluid. A value of -1.0 indicates that there is no guessed density
Returns
We return the density of the fluid at the requested phase. If we have not found any acceptable density we return a -1. If we have found an acceptable density at a different phase, we return a -2.

Reimplemented in RedlichKwongMFTP.

Definition at line 478 of file MixtureFugacityTP.cpp.

 int corr0 ( doublereal TKelvin, doublereal pres, doublereal & densLiq, doublereal & densGas, doublereal & liqGRT, doublereal & gasGRT )
protected

Utility routine in the calculation of the saturation pressure.

Parameters
 TKelvin temperature (kelvin) pres pressure (Pascal) [out] densLiq density of liquid [out] densGas density of gas [out] liqGRT deltaG/RT of liquid [out] gasGRT deltaG/RT of gas

Definition at line 674 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::calculatePsat().

 int phaseState ( bool checkState = false ) const

Returns the Phase State flag for the current state of the object.

Parameters
 checkState If true, this function does a complete check to see where in parameters space we are

There are three values:

• WATER_GAS below the critical temperature but below the critical density
• WATER_LIQUID below the critical temperature but above the critical density
• WATER_SUPERCRIT above the critical temperature

Definition at line 704 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::setState_TP(), and MixtureFugacityTP::setState_TR().

 doublereal densSpinodalLiquid ( ) const
virtual

Return the value of the density at the liquid spinodal point (on the liquid side) for the current temperature.

Returns
returns the density with units of kg m-3

Reimplemented in RedlichKwongMFTP.

Definition at line 746 of file MixtureFugacityTP.cpp.

 doublereal densSpinodalGas ( ) const
virtual

Return the value of the density at the gas spinodal point (on the gas side) for the current temperature.

Returns
returns the density with units of kg m-3

Reimplemented in RedlichKwongMFTP.

Definition at line 751 of file MixtureFugacityTP.cpp.

 doublereal calculatePsat ( doublereal TKelvin, doublereal & molarVolGas, doublereal & molarVolLiquid )

Calculate the saturation pressure at the current mixture content for the given temperature.

Parameters
 TKelvin (input) Temperature (Kelvin) molarVolGas (return) Molar volume of the gas molarVolLiquid (return) Molar volume of the liquid
Returns
Returns the saturation pressure at the given temperature

Definition at line 763 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::satPressure().

 doublereal satPressure ( doublereal TKelvin )
virtual

Calculate the saturation pressure at the current mixture content for the given temperature.

Parameters
 TKelvin Temperature (Kelvin)
Returns
The saturation pressure at the given temperature

Reimplemented from ThermoPhase.

Definition at line 756 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::calculatePsat().

 doublereal pressureCalc ( doublereal TKelvin, doublereal molarVol ) const
protectedvirtual

Calculate the pressure given the temperature and the molar volume.

Calculate the pressure given the temperature and the molar volume

Parameters
 TKelvin temperature in kelvin molarVol molar volume ( m3/kmol)
Returns
Returns the pressure.

Reimplemented in RedlichKwongMFTP.

Definition at line 966 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::setState_TR().

 doublereal dpdVCalc ( doublereal TKelvin, doublereal molarVol, doublereal & presCalc ) const
protectedvirtual

Calculate the pressure and the pressure derivative given the temperature and the molar volume.

Temperature and mole number are held constant

Parameters
 TKelvin temperature in kelvin molarVol molar volume ( m3/kmol) presCalc Returns the pressure.
Returns
Returns the derivative of the pressure wrt the molar volume

Reimplemented in RedlichKwongMFTP.

Definition at line 971 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::densityCalc(), and MixtureFugacityTP::phaseState().

## Member Data Documentation

 doublereal m_Pcurrent
protected

Current value of the pressures.

Because the pressure is now a calculation, we store the result of the calculation whenever it is recalculated.

units = Pascals

Definition at line 801 of file MixtureFugacityTP.h.

 std::vector moleFractions_
protected

Storage for the current values of the mole fractions of the species.

This vector is kept up-to-date when some the setState functions are called.

Definition at line 807 of file MixtureFugacityTP.h.

 int iState_
protected

Current state of the fluid.

There are three possible states of the fluid:

• FLUID_GAS
• FLUID_LIQUID
• FLUID_SUPERCRIT

Definition at line 816 of file MixtureFugacityTP.h.

 int forcedState_
protected

Force the system to be on a particular side of the spinodal curve.

Definition at line 819 of file MixtureFugacityTP.h.

 doublereal m_Tlast_ref
mutableprotected

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

Definition at line 822 of file MixtureFugacityTP.h.

 doublereal m_logc0
mutableprotected

Temporary storage for log of p/rt.

Definition at line 825 of file MixtureFugacityTP.h.

 vector_fp m_h0_RT
mutableprotected

Temporary storage for dimensionless reference state enthalpies.

Definition at line 828 of file MixtureFugacityTP.h.

 vector_fp m_cp0_R
mutableprotected

Temporary storage for dimensionless reference state heat capacities.

Definition at line 831 of file MixtureFugacityTP.h.

 vector_fp m_g0_RT
mutableprotected

Temporary storage for dimensionless reference state Gibbs energies.

Definition at line 834 of file MixtureFugacityTP.h.

 vector_fp m_s0_R
mutableprotected

Temporary storage for dimensionless reference state entropies.

Definition at line 837 of file MixtureFugacityTP.h.

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