Cantera  2.1.2
VPStandardStateTP Class Reference

This is a filter class for ThermoPhase that implements some prepatory steps for efficiently handling a variable pressure standard state for species. More...

#include <VPStandardStateTP.h>

Inheritance diagram for VPStandardStateTP:
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Collaboration diagram for VPStandardStateTP:
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## Protected Attributes

doublereal m_Pcurrent
Current value of the pressure - state variable. More...

doublereal m_Tlast_ss
The last temperature at which the standard statethermodynamic properties were calculated at. More...

doublereal m_Plast_ss
The last pressure at which the Standard State thermodynamic properties were calculated at. More...

doublereal m_P0

VPSSMgrm_VPSS_ptr
Pointer to the VPSS manager that calculates all of the standard state info efficiently. More...

std::vector< PDSS * > m_PDSS_storage
Storage for the PDSS objects for the species. More...

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...

Protected Attributes inherited from Phase
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...

## Private Member Functions

doublereal err (const std::string &msg) const
VPStandardStateTP has its own err routine. More...

## Constructors and Duplicators for VPStandardStateTP

VPStandardStateTP ()
Constructor. More...

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

VPStandardStateTPoperator= (const VPStandardStateTP &b)
Assignment operator. More...

virtual ~VPStandardStateTP ()
Destructor. More...

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

## Utilities (VPStandardStateTP)

virtual int eosType () const
Equation of state type flag. 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 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 (VPStandardStateTP)

void getChemPotentials_RT (doublereal *mu) const
Get the array of non-dimensional species chemical potentials. More...

## Properties of the Standard State of the Species in the Solution (VPStandardStateTP)

Within VPStandardStateTP, 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 at the current T and P of the solution. 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 standard state Gibbs functions for each species at the current T and P. 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...

virtual const vector_fpgetStandardVolumes () const

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...

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

Updates the standard state thermodynamic functions at the current T and P of the solution. More...

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

Updates the standard state thermodynamic functions at the current T and P of the solution. More...

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

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

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 P_ref of the solution. More...

const vector_fpGibbs_RT_ref () const

## Initialization Methods - For Internal use (VPStandardState)

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

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

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 setVPSSMgr (VPSSMgr *vp_ptr)
set the VPSS Mgr More...

VPSSMgrprovideVPSSMgr ()
Return a pointer to the VPSSMgr for this phase. More...

void createInstallPDSS (size_t k, const XML_Node &s, const XML_Node *phaseNode_ptr)

PDSSprovidePDSS (size_t k)

const PDSSprovidePDSS (size_t k) const

void initLengths ()

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 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 void modifyOneHf298SS (const int 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 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 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 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...

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

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, 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, 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...

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 ()
Returns a reference to the XML_Node stored for the 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...

virtual void freezeSpecies ()
Call when finished adding species. More...

bool speciesFrozen ()
True if freezeSpecies has been called. 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 (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 (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, 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, 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...

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...

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 There is no restriction on the sum of the mole fraction vector. 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...

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_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...

void addElement (const std::string &symbol, doublereal weight=-12345.0)

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...

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 init (const vector_fp &mw)

void setMolecularWeight (const int k, const double mw)
Set the molecular weight of a single species to a given value. More...

## Detailed Description

This is a filter class for ThermoPhase that implements some prepatory steps for efficiently handling a variable pressure standard state for species.

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. Currently, these variables and the calculation method are handled by the VPSSMgr class, for which VPStandardStateTP owns a pointer to.

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.

This class is usually used for nearly incompressible phases. For those phases, it makes sense to change the equation of state independent variable from density to pressure. The variable m_Pcurrent contains the current value of the pressure within the phase.

Todo:
Put some teeth into this level by overloading the setDensity() function. It should now throw an exception. Instead, setPressure routines should calculate the solution density and then call State:setDensity() directly.

Definition at line 59 of file VPStandardStateTP.h.

## Constructor & Destructor Documentation

 VPStandardStateTP ( )

Constructor.

Definition at line 27 of file VPStandardStateTP.cpp.

Referenced by VPStandardStateTP::duplMyselfAsThermoPhase().

 VPStandardStateTP ( const VPStandardStateTP & b )

Copy Constructor.

Parameters
 b Object to be copied

Definition at line 37 of file VPStandardStateTP.cpp.

References VPStandardStateTP::operator=().

 ~VPStandardStateTP ( )
virtual

Destructor.

Definition at line 114 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_PDSS_storage, and VPStandardStateTP::m_VPSS_ptr.

## Member Function Documentation

 VPStandardStateTP & operator= ( const VPStandardStateTP & b )

Assignment operator.

Parameters
 b Object to be copied

Definition at line 49 of file VPStandardStateTP.cpp.

 ThermoPhase * duplMyselfAsThermoPhase ( ) const
virtual

Duplication routine.

Reimplemented from ThermoPhase.

Definition at line 122 of file VPStandardStateTP.cpp.

References VPStandardStateTP::VPStandardStateTP().

 virtual int eosType ( ) const
inlinevirtual

Equation of state type flag.

The base class returns zero. Subclasses should define this to return a unique non-zero value. Constants defined for this purpose are listed in mix_defs.h.

Reimplemented from ThermoPhase.

Definition at line 95 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::err(), and VPSSMgrFactory::newVPSSMgr().

 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 127 of file VPStandardStateTP.cpp.

References Cantera::cSS_CONVENTION_VPSS.

 virtual void getdlnActCoeffdlnN_diag ( doublereal * dlnActCoeffdlnN_diag ) const
inlinevirtual

Get the array of log concentration-like derivatives of the log activity coefficients.

This function is a virtual method. 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.

Reimplemented in PhaseCombo_Interaction, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, and IonsFromNeutralVPSSTP.

Definition at line 129 of file VPStandardStateTP.h.

References VPStandardStateTP::err().

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag().

 void getChemPotentials_RT ( doublereal * mu ) const
virtual

Get the array of non-dimensional species chemical potentials.

These are partial molar Gibbs free energies, $$\mu_k / \hat R T$$.

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.

Definition at line 139 of file VPStandardStateTP.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.

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

Reimplemented from ThermoPhase.

Definition at line 151 of file VPStandardStateTP.cpp.

References ThermoPhase::_RT(), VPStandardStateTP::getGibbs_RT(), and Phase::m_kk.

 void getEnthalpy_RT ( doublereal * hrt ) const
inlinevirtual

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

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

Reimplemented from ThermoPhase.

Definition at line 161 of file VPStandardStateTP.cpp.

 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.

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

Reimplemented from ThermoPhase.

Definition at line 176 of file VPStandardStateTP.cpp.

 void getGibbs_RT ( doublereal * grt ) const
inlinevirtual

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

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

Reimplemented from ThermoPhase.

Definition at line 183 of file VPStandardStateTP.cpp.

Referenced by VPStandardStateTP::getStandardChemPotentials().

 void getPureGibbs ( doublereal * gpure ) const
inlinevirtual

Get the standard state Gibbs functions for each species at the current T and P.

(Note resolved at this level)

Parameters
 gpure Output vector of standard state Gibbs free energies. length = m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 190 of file VPStandardStateTP.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.

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

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

Reimplemented from ThermoPhase.

Definition at line 196 of file VPStandardStateTP.cpp.

Referenced by IdealSolnGasVPSS::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.

This is redefined here to call the internal function, _updateStandardStateThermo(), which calculates all standard state properties at the same time.

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 202 of file VPStandardStateTP.cpp.

 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.

units = m^3 / kmol

This is redefined here to call the internal function, _updateStandardStateThermo(), which calculates all standard state properties at the same time.

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

Reimplemented from ThermoPhase.

Definition at line 208 of file VPStandardStateTP.cpp.

 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 HMWSoln, DebyeHuckel, and IonsFromNeutralVPSSTP.

Definition at line 294 of file VPStandardStateTP.cpp.

 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.

Reimplemented in HMWSoln, DebyeHuckel, IonsFromNeutralVPSSTP, IdealMolalSoln, GibbsExcessVPSSTP, and IdealSolnGasVPSS.

Definition at line 300 of file VPStandardStateTP.cpp.

Referenced by MolalityVPSSTP::setStateFromXML().

 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.

NOTE: This is a non-virtual function, which is not a member of the ThermoPhase base class.

Reimplemented in HMWSoln, DebyeHuckel, IdealMolalSoln, GibbsExcessVPSSTP, and IdealSolnGasVPSS.

Definition at line 306 of file VPStandardStateTP.cpp.

References VPStandardStateTP::err().

Referenced by VPStandardStateTP::setState_TP().

 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.

Reimplemented in HMWSoln, DebyeHuckel, IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, and IdealMolalSoln.

Definition at line 312 of file VPStandardStateTP.cpp.

 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 VPStandardStateTP.

Returns
return the pressure in pascals.

Reimplemented from ThermoPhase.

Definition at line 323 of file VPStandardStateTP.h.

References VPStandardStateTP::m_Pcurrent.

protectedvirtual

Updates the standard state thermodynamic functions at the current T and P of the solution.

If m_useTmpStandardStateStorage is true, this function must be called for every call to functions in this class.

This function is responsible for updating the following internal members, when m_useTmpStandardStateStorage is true.

• m_hss_RT;
• m_cpss_R;
• m_gss_RT;
• m_sss_R;
• m_Vss

This function doesn't check to see if the temperature or pressure has changed. It automatically assumes that it has changed. If m_useTmpStandardStateStorage is not true, this function may be required to be called by child classes to update internal member data..

Definition at line 388 of file VPStandardStateTP.cpp.

virtual

Updates the standard state thermodynamic functions at the current T and P of the solution.

If m_useTmpStandardStateStorage is true, this function must be called for every call to functions in this class. It checks to see whether the temperature or pressure 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, when m_useTmpStandardStateStorage is true.

• m_hss_RT;
• m_cpss_R;
• m_gss_RT;
• m_sss_R;
• m_Vss

If m_useTmpStandardStateStorage is not true, this function may be required to be called by child classes to update internal member data.

Definition at line 398 of file VPStandardStateTP.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 223 of file VPStandardStateTP.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 229 of file VPStandardStateTP.cpp.

 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 235 of file VPStandardStateTP.cpp.

 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 247 of file VPStandardStateTP.cpp.

 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 253 of file VPStandardStateTP.cpp.

 void getStandardVolumes_ref ( doublereal * vol ) const
virtual

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

units = m^3 / kmol

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

Reimplemented from ThermoPhase.

Definition at line 259 of file VPStandardStateTP.cpp.

 virtual void setParametersFromXML ( const XML_Node & eosdata )
inlinevirtual

Set equation of state parameter values from XML entries.

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 files importCTML.cpp and ThermoFactory.cpp. This method is called by function importPhase in file importCTML.cpp when processing a phase definition in an input file. It should be overloaded in subclasses to set any parameters that are specific to that particular phase model.

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

Reimplemented from ThermoPhase.

Reimplemented in HMWSoln, DebyeHuckel, IdealMolalSoln, and IdealSolnGasVPSS.

Definition at line 495 of file VPStandardStateTP.h.

Referenced by IdealSolnGasVPSS::setParametersFromXML().

 void initThermo ( )
virtual

Initialize the ThermoPhase object after all species have been set up.

Initialize.

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 from ThermoPhase::initThermoXML(), which is called from importPhase(), just prior to returning from function importPhase().

importCTML.cpp

Reimplemented from ThermoPhase.

Definition at line 265 of file VPStandardStateTP.cpp.

 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.

Definition at line 364 of file VPStandardStateTP.cpp.

 void setVPSSMgr ( VPSSMgr * vp_ptr )

set the VPSS Mgr

Parameters
 vp_ptr Pointer to the manager

Definition at line 278 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_VPSS_ptr.

Referenced by Cantera::importPhase().

 VPSSMgr * provideVPSSMgr ( )

Return a pointer to the VPSSMgr for this phase.

Returns
Returns a pointer to the VPSSMgr for this phase

Definition at line 383 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_VPSS_ptr.

Referenced by PDSS::initThermo(), and PDSS::PDSS().

 void initLengths ( )
private

Initialize the internal lengths in this object.

Note this is not a virtual function.

Definition at line 287 of file VPStandardStateTP.cpp.

References Phase::m_kk, and Phase::nSpecies().

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

 doublereal err ( const std::string & msg ) const
private

VPStandardStateTP has its own err routine.

Parameters
 msg Error message string

Definition at line 132 of file VPStandardStateTP.cpp.

References VPStandardStateTP::eosType(), and Cantera::int2str().

Referenced by VPStandardStateTP::calcDensity(), and VPStandardStateTP::getdlnActCoeffdlnN_diag().

## Member Data Documentation

 doublereal m_Pcurrent
protected

Current value of the pressure - state variable.

Because we are now using the pressure as a state variable, we need to carry it along within this object

units = Pascals

Definition at line 563 of file VPStandardStateTP.h.

 doublereal m_Tlast_ss
mutableprotected

The last temperature at which the standard statethermodynamic properties were calculated at.

Definition at line 566 of file VPStandardStateTP.h.

 doublereal m_Plast_ss
mutableprotected

The last pressure at which the Standard State thermodynamic properties were calculated at.

Definition at line 570 of file VPStandardStateTP.h.

 doublereal m_P0
protected

Reference pressure (Pa) must be the same for all species

• defaults to OneAtm

Definition at line 576 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::operator=().

 std::vector m_PDSS_storage
protected

Storage for the PDSS objects for the species.

Storage is in species index order. VPStandardStateTp owns each of the objects. Copy operations are deep.

Definition at line 591 of file VPStandardStateTP.h.

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