Cantera
2.1.2

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 nonideal solutions. More...
#include <MixtureFugacityTP.h>
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...  
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...  
ThermoPhase &  operator= (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 kmol1) 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 kmol1) 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 molalitybased 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 nondimensional activities at the current solution temperature, pressure, and solution concentration. More...  
virtual void  getActivityCoefficients (doublereal *ac) const 
Get the array of nondimensional molarbased activity coefficients at the current solution temperature, pressure, and solution concentration. More...  
virtual void  getLnActivityCoefficients (doublereal *lnac) const 
Get the array of nondimensional molarbased 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  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 SpeciesThermo &  speciesThermo (int k=1) 
Return a changeable reference to the calculation manager for species referencestate 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) 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, 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.e4) 
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.e4) 
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.e4) 
Set the specific entropy (J/kg/K) and pressure (Pa). More...  
virtual void  setState_SV (doublereal s, doublereal v, doublereal tol=1.e4) 
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...  
Phase &  operator= (const Phase &right) 
Assignment operator. More...  
XML_Node &  xml () 
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_fp &  molecularWeights () 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...  
virtual bool  ready () const 
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 readonly reference to the vector of element names. More...  
doublereal  atomicWeight (size_t m) const 
Atomic weight of element m. More...  
doublereal  entropyElement298 (size_t m) const 
Entropy of the element in its standard state at 298 K and 1 bar. More...  
int  atomicNumber (size_t m) const 
Atomic number of element m. More...  
int  elementType (size_t m) const 
Return the element constraint type Possible types include: More...  
int  changeElementType (int m, int elem_type) 
Change the element type of the mth constraint Reassigns an element type. More...  
const vector_fp &  atomicWeights () const 
Return a readonly 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...  
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...  
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 molefractionweighted mean of an array Q. More...  
doublereal  mean_Y (const doublereal *const Q) const 
Evaluate the massfractionweighted 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. More...  
void  addElement (const XML_Node &e) 
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...  
void  addUniqueElement (const XML_Node &e) 
Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...  
void  addElementsFromXML (const XML_Node &phase) 
Add all elements referenced in an XML_Node tree. More...  
void  freezeElements () 
Prohibit addition of more elements, and prepare to add species. More...  
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  
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  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...  
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  
SpeciesThermo *  m_spthermo 
Pointer to the calculation manager for species referencestate 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 
MixtureFugacityTP has its own err routine. More...  
Constructors and Duplicators for MixtureFugacityTP  
MixtureFugacityTP ()  
Constructor. More...  
MixtureFugacityTP (const MixtureFugacityTP &b)  
Copy Constructor. More...  
MixtureFugacityTP &  operator= (const MixtureFugacityTP &b) 
Assignment operator. More...  
virtual ThermoPhase *  duplMyselfAsThermoPhase () const 
Duplication routine. More...  
Utilities  
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  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 concentrationlike derivatives of the log activity coefficients. More...  
Partial Molar Properties of the Solution  
void  getChemPotentials_RT (doublereal *mu) const 
Get the array of nondimensional 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...  
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...  
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_fp &  gibbs_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 () 
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 nonideal solutions.
In addition a multicomponent liquid phase below the critical temperature of the mixture is also allowed. The main subclass is currently a mixture RedlichKwong 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 nonideal gases.
Definition at line 76 of file MixtureFugacityTP.h.
Constructor.
Definition at line 24 of file MixtureFugacityTP.cpp.
Referenced by MixtureFugacityTP::duplMyselfAsThermoPhase().
MixtureFugacityTP  (  const MixtureFugacityTP &  b  ) 
Copy Constructor.
b  Object to be copied 
Definition at line 39 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::operator=().
MixtureFugacityTP & operator=  (  const MixtureFugacityTP &  b  ) 
Assignment operator.
b  Object to be copied 
Definition at line 56 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::forcedState_, MixtureFugacityTP::iState_, MixtureFugacityTP::m_cp0_R, MixtureFugacityTP::m_g0_RT, MixtureFugacityTP::m_h0_RT, MixtureFugacityTP::m_logc0, MixtureFugacityTP::m_Pcurrent, MixtureFugacityTP::m_s0_R, MixtureFugacityTP::m_Tlast_ref, MixtureFugacityTP::moleFractions_, and ThermoPhase::operator=().
Referenced by MixtureFugacityTP::MixtureFugacityTP(), and RedlichKwongMFTP::operator=().

virtual 
Duplication routine.
Reimplemented from ThermoPhase.
Reimplemented in RedlichKwongMFTP.
Definition at line 81 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::MixtureFugacityTP().

inlinevirtual 
Equation of state type flag.
The base class returns zero. Subclasses should define this to return a unique nonzero value. Constants defined for this purpose are listed in mix_defs.h.
Reimplemented from ThermoPhase.
Reimplemented in RedlichKwongMFTP.
Definition at line 112 of file MixtureFugacityTP.h.
Referenced by MixtureFugacityTP::err().

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:
cSS_CONVENTION_TEMPERATURE 0
(default)cSS_CONVENTION_VPSS 1
Reimplemented from ThermoPhase.
Definition at line 86 of file MixtureFugacityTP.cpp.
References Cantera::cSS_CONVENTION_TEMPERATURE.

virtual 
Set the solution branch to force the ThermoPhase to exist on one branch or another.
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 91 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::forcedState_.

virtual 
Report the solution branch which the solution is restricted to.
Definition at line 96 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::forcedState_.

virtual 
Report the solution branch which the solution is actually on.
Definition at line 101 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::iState_.

inlinevirtual 
Get the array of log concentrationlike 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 concentrationlike variable (i.e. moles) that represents the standard state.
This quantity is to be used in conjunction with derivatives of that concentrationlike variable when the derivative of the chemical potential is taken.
units = dimensionless
dlnActCoeffdlnN_diag  Output vector of derivatives of the log Activity Coefficients. length = m_kk 
Reimplemented from ThermoPhase.
Definition at line 170 of file MixtureFugacityTP.h.
References MixtureFugacityTP::err().

virtual 
Get the array of nondimensional 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.
mu  Output vector of nondimensional species chemical potentials Length: m_kk. 
Reimplemented from ThermoPhase.
Reimplemented in RedlichKwongMFTP.
Definition at line 121 of file MixtureFugacityTP.cpp.
References ThermoPhase::_RT(), ThermoPhase::getChemPotentials(), and Phase::m_kk.

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.
mu  Output vector of standard state chemical potentials. length = m_kk. units are J / kmol. 
Reimplemented from ThermoPhase.
Definition at line 134 of file MixtureFugacityTP.cpp.
References ThermoPhase::_RT(), MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::m_g0_RT, Phase::m_kk, ThermoPhase::m_spthermo, MixtureFugacityTP::pressure(), and SpeciesThermo::refPressure().

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.
hrt  Output vector of standard state enthalpies. length = m_kk. units are unitless. 
Reimplemented from ThermoPhase.
Definition at line 145 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::getEnthalpy_RT_ref().

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.
sr  Output vector of nondimensional standard state entropies. length = m_kk. 
Reimplemented from ThermoPhase.
Definition at line 158 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::_updateReferenceStateThermo(), Phase::m_kk, MixtureFugacityTP::m_s0_R, ThermoPhase::m_spthermo, MixtureFugacityTP::pressure(), and SpeciesThermo::refPressure().

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.
grt  Output vector of nondimensional standard state Gibbs free energies. length = m_kk. 
Reimplemented from ThermoPhase.
Definition at line 168 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::m_g0_RT, Phase::m_kk, ThermoPhase::m_spthermo, MixtureFugacityTP::pressure(), and SpeciesThermo::refPressure().

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().
[out]  gpure  Array of standard state Gibbs free energies. length = m_kk. units are J/kmol. 
Reimplemented from ThermoPhase.
Definition at line 178 of file MixtureFugacityTP.cpp.
References ThermoPhase::_RT(), MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::m_g0_RT, Phase::m_kk, ThermoPhase::m_spthermo, MixtureFugacityTP::pressure(), SpeciesThermo::refPressure(), and Cantera::scale().

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.
\[ u^{ss}_k(T,P) = h^{ss}_k(T)  P * V^{ss}_k \]
urt  Output vector of nondimensional standard state internal energies. length = m_kk. 
Reimplemented from ThermoPhase.
Definition at line 189 of file MixtureFugacityTP.cpp.
References ThermoPhase::_RT(), MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::m_h0_RT, Phase::m_kk, and MixtureFugacityTP::pressure().
Referenced by RedlichKwongMFTP::getPartialMolarIntEnergies().

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.
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 201 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::m_cp0_R.
Referenced by RedlichKwongMFTP::getPartialMolarCp().

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
vol  Output vector of species volumes. length = m_kk. units = m^3 / kmol 
Reimplemented from ThermoPhase.
Definition at line 207 of file MixtureFugacityTP.cpp.
References ThermoPhase::_RT(), MixtureFugacityTP::_updateReferenceStateThermo(), Phase::m_kk, and MixtureFugacityTP::pressure().
Referenced by RedlichKwongMFTP::standardConcentration().

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.
temp  Temperature (kelvin) 
Reimplemented from Phase.
Reimplemented in RedlichKwongMFTP.
Definition at line 318 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::_updateReferenceStateThermo(), Phase::density(), MixtureFugacityTP::setState_TR(), and Phase::temperature().
Referenced by MixtureFugacityTP::calculatePsat().

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.
p  input Pressure (Pa) 
Reimplemented from ThermoPhase.
Definition at line 324 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::setState_TP(), and Phase::temperature().

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 372 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::err().

virtual 
Set the temperature and pressure at the same time.
Note this function triggers a reevaluation of the standard state quantities.
T  temperature (kelvin) 
pres  pressure (pascal) 
Reimplemented from ThermoPhase.
Definition at line 377 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::_updateReferenceStateThermo(), DATA_PTR, Phase::density(), MixtureFugacityTP::densityCalc(), MixtureFugacityTP::forcedState_, Phase::getMoleFractions(), MixtureFugacityTP::iState_, MixtureFugacityTP::m_Pcurrent, MixtureFugacityTP::moleFractions_, MixtureFugacityTP::phaseState(), Phase::setDensity(), and Phase::setTemperature().
Referenced by MixtureFugacityTP::calculatePsat(), MixtureFugacityTP::setPressure(), MixtureFugacityTP::setState_TPX(), and MixtureFugacityTP::setStateFromXML().

virtual 
Set the internally stored temperature (K) and density (kg/m^3)
T  Temperature in kelvin 
rho  Density (kg/m^3) 
Definition at line 467 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::_updateReferenceStateThermo(), DATA_PTR, Phase::getMoleFractions(), MixtureFugacityTP::iState_, MixtureFugacityTP::m_Pcurrent, Phase::molarVolume(), MixtureFugacityTP::moleFractions_, MixtureFugacityTP::phaseState(), MixtureFugacityTP::pressureCalc(), Phase::setDensity(), and Phase::setTemperature().
Referenced by MixtureFugacityTP::calculatePsat(), MixtureFugacityTP::corr0(), MixtureFugacityTP::setStateFromXML(), and MixtureFugacityTP::setTemperature().

virtual 
Set the temperature (K), pressure (Pa), and mole fractions.
Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.
t  Temperature (K) 
p  Pressure (Pa) 
x  Vector of mole fractions. Length is equal to m_kk. 
Reimplemented from ThermoPhase.
Definition at line 483 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::setState_TP().

virtual 
Set the mass fractions to the specified values, and then normalize them so that they sum to 1.0.
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 335 of file MixtureFugacityTP.cpp.
References DATA_PTR, Phase::getMoleFractions(), MixtureFugacityTP::moleFractions_, and Phase::setMassFractions().
Referenced by RedlichKwongMFTP::setMassFractions().

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.
y  Input vector of mass fractions. Length is m_kk. 
Reimplemented from Phase.
Reimplemented in RedlichKwongMFTP.
Definition at line 341 of file MixtureFugacityTP.cpp.
References DATA_PTR, Phase::getMoleFractions(), MixtureFugacityTP::moleFractions_, and Phase::setMassFractions_NoNorm().
Referenced by RedlichKwongMFTP::setMassFractions_NoNorm().

virtual 
Set the mole fractions to the specified values, and then normalize them so that they sum to 1.0.
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 347 of file MixtureFugacityTP.cpp.
References DATA_PTR, Phase::getMoleFractions(), MixtureFugacityTP::moleFractions_, and Phase::setMoleFractions().
Referenced by RedlichKwongMFTP::setMoleFractions(), and RedlichKwongMFTP::setMoleFractions_NoNorm().

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.
x  Input vector of mole fractions. Length is m_kk. 
Reimplemented from Phase.
Reimplemented in RedlichKwongMFTP.
Definition at line 353 of file MixtureFugacityTP.cpp.
References DATA_PTR, Phase::getMoleFractions(), MixtureFugacityTP::moleFractions_, and Phase::setMoleFractions_NoNorm().

virtual 
Set the concentrations to the specified values within the phase.
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 359 of file MixtureFugacityTP.cpp.
References DATA_PTR, Phase::getMoleFractions(), MixtureFugacityTP::moleFractions_, and Phase::setConcentrations().
Referenced by RedlichKwongMFTP::setConcentrations().

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.
Reimplemented from ThermoPhase.
Reimplemented in RedlichKwongMFTP.
Definition at line 437 of file MixtureFugacityTP.h.
References MixtureFugacityTP::m_Pcurrent.
Referenced by MixtureFugacityTP::getEntropy_R(), MixtureFugacityTP::getGibbs_RT(), MixtureFugacityTP::getIntEnergy_RT(), MixtureFugacityTP::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), MixtureFugacityTP::getStandardVolumes(), and MixtureFugacityTP::z().

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:
Definition at line 1063 of file MixtureFugacityTP.cpp.
References Cantera::GasConstant, MixtureFugacityTP::m_cp0_R, MixtureFugacityTP::m_g0_RT, MixtureFugacityTP::m_h0_RT, Phase::m_kk, MixtureFugacityTP::m_logc0, MixtureFugacityTP::m_s0_R, ThermoPhase::m_spthermo, MixtureFugacityTP::m_Tlast_ref, ThermoPhase::refPressure(), Phase::temperature(), and SpeciesThermo::update().
Referenced by RedlichKwongMFTP::cp_mole(), RedlichKwongMFTP::enthalpy_mole(), RedlichKwongMFTP::entropy_mole(), MixtureFugacityTP::getCp_R(), MixtureFugacityTP::getCp_R_ref(), MixtureFugacityTP::getEnthalpy_RT_ref(), MixtureFugacityTP::getEntropy_R(), MixtureFugacityTP::getEntropy_R_ref(), MixtureFugacityTP::getGibbs_RT(), MixtureFugacityTP::getGibbs_RT_ref(), MixtureFugacityTP::getIntEnergy_RT(), MixtureFugacityTP::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), MixtureFugacityTP::getStandardVolumes(), MixtureFugacityTP::getStandardVolumes_ref(), MixtureFugacityTP::gibbs_RT_ref(), RedlichKwongMFTP::pressure(), MixtureFugacityTP::setState_TP(), MixtureFugacityTP::setState_TR(), RedlichKwongMFTP::setTemperature(), MixtureFugacityTP::setTemperature(), and RedlichKwongMFTP::setToEquilState().

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 referencestate 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().
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 221 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::m_h0_RT.
Referenced by MixtureFugacityTP::getEnthalpy_RT(), and RedlichKwongMFTP::getPartialMolarEnthalpies().

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.
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 227 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::m_g0_RT.
Referenced by RedlichKwongMFTP::setToEquilState().

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.
Definition at line 239 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::m_g0_RT.
Referenced by MixtureFugacityTP::getGibbs_ref().

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
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 233 of file MixtureFugacityTP.cpp.
References ThermoPhase::_RT(), MixtureFugacityTP::gibbs_RT_ref(), and Cantera::scale().
Referenced by RedlichKwongMFTP::getChemPotentials().

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.
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 245 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::m_s0_R.
Referenced by RedlichKwongMFTP::getPartialMolarEntropies().

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.
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 252 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::m_cp0_R.

virtual 
Get the molar volumes of the species reference states at the current T and reference pressure of the solution.
units = m^3 / kmol
vol  Output vector containing the standard state volumes. Length: m_kk. 
Reimplemented from ThermoPhase.
Definition at line 258 of file MixtureFugacityTP.cpp.
References ThermoPhase::_RT(), MixtureFugacityTP::_updateReferenceStateThermo(), Phase::m_kk, and ThermoPhase::refPressure().

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 files importCTML.cpp and ThermoFactory.cpp.
This method sets the temperature, pressure, and mole fraction vector to a set default value.
state  An XML_Node object corresponding to the "state" entry for this phase in the input file. 
Reimplemented from ThermoPhase.
Definition at line 268 of file MixtureFugacityTP.cpp.
References Phase::density(), ctml::getChildValue(), ctml::getFloat(), XML_Node::hasChild(), Phase::setMassFractionsByName(), Phase::setMoleFractionsByName(), MixtureFugacityTP::setState_TP(), MixtureFugacityTP::setState_TR(), and Phase::temperature().

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 301 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::initLengths(), and ThermoPhase::initThermo().
Referenced by RedlichKwongMFTP::initThermo().

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().
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 489 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::initLengths(), and ThermoPhase::initThermoXML().
Referenced by RedlichKwongMFTP::initThermoXML().

private 
Initialize the internal lengths in this object.
Definition at line 307 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::m_cp0_R, MixtureFugacityTP::m_g0_RT, MixtureFugacityTP::m_h0_RT, Phase::m_kk, MixtureFugacityTP::m_s0_R, MixtureFugacityTP::moleFractions_, and Phase::nSpecies().
Referenced by MixtureFugacityTP::initThermo(), and MixtureFugacityTP::initThermoXML().

protected 
Calculate the value of z.
\[ z = \frac{P v}{ R T} \]
returns the value of z
Definition at line 499 of file MixtureFugacityTP.cpp.
References ThermoPhase::_RT(), Phase::density(), Phase::meanMolecularWeight(), and MixtureFugacityTP::pressure().
Referenced by RedlichKwongMFTP::hresid(), and RedlichKwongMFTP::sresid().

protectedvirtual 
Calculate the deviation terms for the total entropy of the mixture from the ideal gas mixture.
Reimplemented in RedlichKwongMFTP.
Definition at line 509 of file MixtureFugacityTP.cpp.

protectedvirtual 
Calculate the deviation terms for the total enthalpy of the mixture from the ideal gas mixture.
Reimplemented in RedlichKwongMFTP.
Definition at line 515 of file MixtureFugacityTP.cpp.

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.
TKelvin  temperature in kelvin 
Definition at line 521 of file MixtureFugacityTP.cpp.
References ThermoPhase::critPressure(), and ThermoPhase::critTemperature().
Referenced by MixtureFugacityTP::calculatePsat(), RedlichKwongMFTP::liquidVolEst(), and MixtureFugacityTP::phaseState().

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.
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. 
Reimplemented in RedlichKwongMFTP.
Definition at line 533 of file MixtureFugacityTP.cpp.
Referenced by MixtureFugacityTP::calculatePsat(), MixtureFugacityTP::densityCalc(), and MixtureFugacityTP::phaseState().

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:
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 
Reimplemented in RedlichKwongMFTP.
Definition at line 539 of file MixtureFugacityTP.cpp.
References ThermoPhase::critDensity(), ThermoPhase::critTemperature(), MixtureFugacityTP::dpdVCalc(), Cantera::GasConstant, MixtureFugacityTP::liquidVolEst(), and Phase::meanMolecularWeight().
Referenced by MixtureFugacityTP::calculatePsat(), MixtureFugacityTP::corr0(), and MixtureFugacityTP::setState_TP().

protected 
Utility routine in the calculation of the saturation pressure.
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 742 of file MixtureFugacityTP.cpp.
References ThermoPhase::_RT(), MixtureFugacityTP::densityCalc(), Cantera::fp2str(), ThermoPhase::gibbs_mole(), and MixtureFugacityTP::setState_TR().
Referenced by MixtureFugacityTP::calculatePsat().
int phaseState  (  bool  checkState = false  )  const 
Returns the Phase State flag for the current state of the object.
checkState  If true, this function does a complete check to see where in parameters space we are 
There are three values:
Definition at line 779 of file MixtureFugacityTP.cpp.
References ThermoPhase::critDensity(), ThermoPhase::critTemperature(), Phase::density(), MixtureFugacityTP::dpdVCalc(), FLUID_UNSTABLE, Cantera::GasConstant, MixtureFugacityTP::iState_, MixtureFugacityTP::liquidVolEst(), Phase::meanMolecularWeight(), MixtureFugacityTP::psatEst(), and Phase::temperature().
Referenced by MixtureFugacityTP::setState_TP(), and MixtureFugacityTP::setState_TR().

virtual 
Return the value of the density at the liquid spinodal point (on the liquid side) for the current temperature.
Reimplemented in RedlichKwongMFTP.
Definition at line 821 of file MixtureFugacityTP.cpp.

virtual 
Return the value of the density at the gas spinodal point (on the gas side) for the current temperature.
Reimplemented in RedlichKwongMFTP.
Definition at line 827 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.
TKelvin  (input) Temperature (Kelvin) 
molarVolGas  (return) Molar volume of the gas 
molarVolLiquid  (return) Molar volume of the liquid 
Definition at line 841 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::corr0(), ThermoPhase::critPressure(), ThermoPhase::critTemperature(), Phase::density(), MixtureFugacityTP::densityCalc(), Cantera::GasConstant, MixtureFugacityTP::liquidVolEst(), Phase::meanMolecularWeight(), MixtureFugacityTP::psatEst(), MixtureFugacityTP::setState_TP(), MixtureFugacityTP::setState_TR(), MixtureFugacityTP::setTemperature(), and Phase::temperature().
Referenced by MixtureFugacityTP::satPressure().

virtual 
Calculate the saturation pressure at the current mixture content for the given temperature.
TKelvin  (input) Temperature (Kelvin) 
molarVolGas  (return) Molar volume of the gas 
molarVolLiquid  (return) Molar volume of the liquid 
Reimplemented from ThermoPhase.
Definition at line 833 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::calculatePsat().

protectedvirtual 
Calculate the pressure given the temperature and the molar volume.
Calculate the pressure given the temperature and the molar volume
TKelvin  temperature in kelvin 
molarVol  molar volume ( m3/kmol) 
Reimplemented in RedlichKwongMFTP.
Definition at line 1051 of file MixtureFugacityTP.cpp.
Referenced by MixtureFugacityTP::setState_TR().

protectedvirtual 
Calculate the pressure and the pressure derivative given the temperature and the molar volume.
Temperature and mole number are held constant
TKelvin  temperature in kelvin 
molarVol  molar volume ( m3/kmol) 
presCalc  Returns the pressure. 
Reimplemented in RedlichKwongMFTP.
Definition at line 1057 of file MixtureFugacityTP.cpp.
Referenced by MixtureFugacityTP::densityCalc(), and MixtureFugacityTP::phaseState().

private 
MixtureFugacityTP has its own err routine.
msg  Error message string 
Definition at line 110 of file MixtureFugacityTP.cpp.
References MixtureFugacityTP::eosType(), and Cantera::int2str().
Referenced by MixtureFugacityTP::calcDensity(), and MixtureFugacityTP::getdlnActCoeffdlnN_diag().

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 825 of file MixtureFugacityTP.h.
Referenced by RedlichKwongMFTP::getPartialMolarVolumes(), MixtureFugacityTP::operator=(), RedlichKwongMFTP::pressure(), MixtureFugacityTP::pressure(), MixtureFugacityTP::setState_TP(), and MixtureFugacityTP::setState_TR().

protected 
Storage for the current values of the mole fractions of the species.
This vector is kept uptodate when some the setState functions are called.
Definition at line 831 of file MixtureFugacityTP.h.
Referenced by RedlichKwongMFTP::calculateAB(), RedlichKwongMFTP::critDensity(), RedlichKwongMFTP::critPressure(), RedlichKwongMFTP::critTemperature(), RedlichKwongMFTP::getActivityCoefficients(), RedlichKwongMFTP::getChemPotentials(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarVolumes(), MixtureFugacityTP::initLengths(), MixtureFugacityTP::operator=(), MixtureFugacityTP::setConcentrations(), MixtureFugacityTP::setMassFractions(), MixtureFugacityTP::setMassFractions_NoNorm(), MixtureFugacityTP::setMoleFractions(), MixtureFugacityTP::setMoleFractions_NoNorm(), MixtureFugacityTP::setState_TP(), MixtureFugacityTP::setState_TR(), and RedlichKwongMFTP::updateAB().

protected 
Current state of the fluid.
There are three possible states of the fluid:
Definition at line 840 of file MixtureFugacityTP.h.
Referenced by MixtureFugacityTP::operator=(), MixtureFugacityTP::phaseState(), MixtureFugacityTP::reportSolnBranchActual(), MixtureFugacityTP::setState_TP(), and MixtureFugacityTP::setState_TR().

protected 
Force the system to be on a particular side of the spinodal curve.
Definition at line 843 of file MixtureFugacityTP.h.
Referenced by MixtureFugacityTP::forcedSolutionBranch(), MixtureFugacityTP::operator=(), MixtureFugacityTP::setForcedSolutionBranch(), and MixtureFugacityTP::setState_TP().

mutableprotected 
The last temperature at which the reference state thermodynamic properties were calculated at.
Definition at line 846 of file MixtureFugacityTP.h.
Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::operator=().

mutableprotected 
Temporary storage for log of p/rt.
Definition at line 849 of file MixtureFugacityTP.h.
Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::operator=().

mutableprotected 
Temporary storage for dimensionless reference state enthalpies.
Definition at line 852 of file MixtureFugacityTP.h.
Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), RedlichKwongMFTP::enthalpy_mole(), MixtureFugacityTP::getEnthalpy_RT_ref(), MixtureFugacityTP::getIntEnergy_RT(), MixtureFugacityTP::initLengths(), and MixtureFugacityTP::operator=().

mutableprotected 
Temporary storage for dimensionless reference state heat capacities.
Definition at line 855 of file MixtureFugacityTP.h.
Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), RedlichKwongMFTP::cp_mole(), MixtureFugacityTP::getCp_R(), MixtureFugacityTP::getCp_R_ref(), MixtureFugacityTP::initLengths(), and MixtureFugacityTP::operator=().

mutableprotected 
Temporary storage for dimensionless reference state gibbs energies.
Definition at line 858 of file MixtureFugacityTP.h.
Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::getGibbs_RT(), MixtureFugacityTP::getGibbs_RT_ref(), MixtureFugacityTP::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), MixtureFugacityTP::gibbs_RT_ref(), MixtureFugacityTP::initLengths(), and MixtureFugacityTP::operator=().

mutableprotected 
Temporary storage for dimensionless reference state entropies.
Definition at line 861 of file MixtureFugacityTP.h.
Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), RedlichKwongMFTP::entropy_mole(), MixtureFugacityTP::getEntropy_R(), MixtureFugacityTP::getEntropy_R_ref(), MixtureFugacityTP::initLengths(), and MixtureFugacityTP::operator=().