Cantera  2.0
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
FixedChemPotSSTP Class Reference

Class FixedChemPotSSTP represents a stoichiometric (fixed composition) incompressible substance. More...

#include <FixedChemPotSSTP.h>

Inheritance diagram for FixedChemPotSSTP:
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Collaboration diagram for FixedChemPotSSTP:
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Public Member Functions

 FixedChemPotSSTP ()
 Default constructor for the FixedChemPotSSTP class.
 
 FixedChemPotSSTP (std::string infile, std::string id="")
 Construct and initialize a FixedChemPotSSTP ThermoPhase object directly from an ASCII input file.
 
 FixedChemPotSSTP (XML_Node &phaseRef, std::string id="")
 Construct and initialize a FixedChemPotSSTP ThermoPhase object directly from an XML database.
 
 FixedChemPotSSTP (const FixedChemPotSSTP &right)
 Copy constructor.
 
 FixedChemPotSSTP (std::string Ename, doublereal chemPot)
 Special constructor for the FixecChemPotSSTP class setting an element chemical potential directly.
 
FixedChemPotSSTPoperator= (const FixedChemPotSSTP &right)
 Assignment operator.
 
virtual ~FixedChemPotSSTP ()
 Destructor for the routine (virtual)
 
ThermoPhaseduplMyselfAsThermoPhase () const
 Duplication function.
 
doublereal _RT () const
 Return the Gas Constant multiplied by the current temperature.
 
XML_Nodexml ()
 Returns a reference to the XML_Node stored for the phase.
 
void saveState (vector_fp &state) const
 Save the current internal state of the phase Write to vector 'state' the current internal state.
 
void saveState (size_t lenstate, doublereal *state) const
 Write to array 'state' the current internal state.
 
void restoreState (const vector_fp &state)
 Restore a state saved on a previous call to saveState.
 
void restoreState (size_t lenstate, const doublereal *state)
 Restore the state of the phase from a previously saved state vector.
 
doublereal molecularWeight (size_t k) const
 Molecular weight of species k.
 
doublereal molarMass (size_t k) const
 Return the Molar mass of species k Alternate name for molecular weight.
 
void getMolecularWeights (vector_fp &weights) const
 Copy the vector of molecular weights into vector weights.
 
void getMolecularWeights (int iwt, doublereal *weights) const
 Copy the vector of molecular weights into array weights.
 
void getMolecularWeights (doublereal *weights) const
 Copy the vector of molecular weights into array weights.
 
const vector_fpmolecularWeights () const
 Return a const reference to the internal vector of molecular weights.
 
doublereal size (size_t k) const
 This routine returns the size of species k.
 
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.
 
doublereal chargeDensity () const
 Charge density [C/m^3].
 
size_t nDim () const
 Returns the number of spatial dimensions (1, 2, or 3)
 
void setNDim (size_t ndim)
 Set the number of spatial dimensions (1, 2, or 3).
 
virtual void freezeSpecies ()
 Call when finished adding species.
 
bool speciesFrozen ()
 True if freezeSpecies has been called.
 
virtual bool ready () const
 
int stateMFNumber () const
 Return the State Mole Fraction Number.
 
void stateMFChangeCalc (bool forceChange=false)
 Every time the mole fractions have changed, this routine will increment the stateMFNumber.
 
Utilities
virtual int eosType () const
 Equation of state flag.
 
Mechanical Equation of State
virtual doublereal pressure () const
 Report the Pressure. Units: Pa.
 
virtual void setPressure (doublereal p)
 Set the pressure at constant temperature. Units: Pa.
 
virtual doublereal isothermalCompressibility () const
 Returns the isothermal compressibility. Units: 1/Pa.
 
virtual doublereal thermalExpansionCoeff () const
 Return the volumetric thermal expansion coefficient. Units: 1/K.
 
Activities, Standard States, and Activity Concentrations

This section is largely handled by parent classes, since there is only one species.

Therefore, the activity is equal to one.

virtual void getActivityConcentrations (doublereal *c) const
 This method returns an array of generalized concentrations.
 
virtual doublereal standardConcentration (size_t k=0) const
 Return the standard concentration for the kth species.
 
virtual doublereal logStandardConc (size_t k=0) const
 Natural logarithm of the standard concentration of the kth species.
 
virtual void getStandardChemPotentials (doublereal *mu0) const
 Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution.
 
virtual void getUnitsStandardConc (doublereal *uA, int k=0, int sizeUA=6) const
 Returns the units of the standard and generalized concentrations.
 
Partial Molar Properties of the Solution
   These properties are handled by the parent class,
   SingleSpeciesTP  
void getPartialMolarVolumes (doublereal *vbar) const
 Get the species partial molar volumes. Units: m^3/kmol.
 
Properties of the Standard State of the Species in the Solution
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.
 
virtual void getEntropy_R (doublereal *sr) const
 Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution.
 
virtual void getGibbs_RT (doublereal *grt) const
 Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.
 
virtual void getCp_R (doublereal *cpr) const
 Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.
 
virtual void getIntEnergy_RT (doublereal *urt) const
 Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.
 
virtual void getStandardVolumes (doublereal *vbar) const
 Get the molar volumes of each species in their standard states at the current T and P of the solution.
 
Thermodynamic Values for the Species Reference States
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.
 
Molar Thermodynamic Properties of the Solution

These functions are resolved at this level, by reference to the partial molar functions and standard state functions for species 0.

Derived classes don't need to supply entries for these functions.

doublereal enthalpy_mole () const
 Molar enthalpy. Units: J/kmol.
 
doublereal intEnergy_mole () const
 Molar internal energy. Units: J/kmol.
 
doublereal entropy_mole () const
 Molar entropy. Units: J/kmol/K.
 
doublereal gibbs_mole () const
 Molar Gibbs function. Units: J/kmol.
 
doublereal cp_mole () const
 Molar heat capacity at constant pressure. Units: J/kmol/K.
 
doublereal cv_mole () const
 Molar heat capacity at constant volume. Units: J/kmol/K.
 
Activities, Standard State, and Activity Concentrations

The activity \(a_k\) of a species in solution is related to the chemical potential by

\[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \]

The quantity \(\mu_k^0(T)\) is the chemical potential at unit activity, which depends only on temperature.

virtual void getActivities (doublereal *a) const
 Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.
 
virtual void getActivityCoefficients (doublereal *ac) const
 Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration.
 
Partial Molar Properties of the Solution

These functions are resolved at this level, by reference to the partial molar functions and standard state functions for species 0.

Derived classes don't need to supply entries for these functions.

void getChemPotentials_RT (doublereal *murt) const
 Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.
 
void getChemPotentials (doublereal *mu) const
 Get the array of chemical potentials.
 
void getElectrochemPotentials (doublereal *mu) const
 Get the species electrochemical potentials. Units: J/kmol.
 
void getPartialMolarEnthalpies (doublereal *hbar) const
 Get the species partial molar enthalpies. Units: J/kmol.
 
virtual void getPartialMolarIntEnergies (doublereal *ubar) const
 Get the species partial molar internal energies. Units: J/kmol.
 
void getPartialMolarEntropies (doublereal *sbar) const
 Get the species partial molar entropy. Units: J/kmol K.
 
void getPartialMolarCp (doublereal *cpbar) const
 Get the species partial molar Heat Capacities. Units: J/ kmol /K.
 
Properties of the Standard State of the Species in the Solution

These functions are the primary way real properties are supplied to derived thermodynamics classes of SingleSpeciesTP.

These functions must be supplied in derived classes. They are not resolved at the SingleSpeciesTP level.

void getPureGibbs (doublereal *gpure) const
 Get the dimensional Gibbs functions for the standard state of the species at the current T and P.
 
Setting the State

These methods set all or part of the thermodynamic state.

void setState_TPX (doublereal t, doublereal p, const doublereal *x)
 Set the temperature (K), pressure (Pa), and mole fractions.
 
void setState_TPX (doublereal t, doublereal p, compositionMap &x)
 Set the temperature (K), pressure (Pa), and mole fractions.
 
void setState_TPX (doublereal t, doublereal p, const std::string &x)
 Set the temperature (K), pressure (Pa), and mole fractions.
 
void setState_TPY (doublereal t, doublereal p, const doublereal *y)
 Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
 
void setState_TPY (doublereal t, doublereal p, compositionMap &y)
 Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
 
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.
 
void setState_PX (doublereal p, doublereal *x)
 Set the pressure (Pa) and mole fractions.
 
void setState_PY (doublereal p, doublereal *y)
 Set the internally stored pressure (Pa) and mass fractions.
 
virtual void setState_HP (doublereal h, doublereal p, doublereal tol=1.e-8)
 Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.
 
virtual void setState_UV (doublereal u, doublereal v, doublereal tol=1.e-8)
 Set the specific internal energy (J/kg) and specific volume (m^3/kg).
 
virtual void setState_SP (doublereal s, doublereal p, doublereal tol=1.e-8)
 Set the specific entropy (J/kg/K) and pressure (Pa).
 
virtual void setState_SV (doublereal s, doublereal v, doublereal tol=1.e-8)
 Set the specific entropy (J/kg/K) and specific volume (m^3/kg).
 
Saturation properties.

These methods are only implemented by subclasses that implement full liquid-vapor equations of state.

virtual doublereal satTemperature (doublereal p) const
 Return the saturation temperature given the pressure.
 
virtual doublereal satPressure (doublereal t) const
 Return the saturation pressure given the temperature.
 
virtual doublereal vaporFraction () const
 Return the fraction of vapor at the current conditions.
 
virtual void setState_Tsat (doublereal t, doublereal x)
 Set the state to a saturated system at a particular temperature.
 
virtual void setState_Psat (doublereal p, doublereal x)
 Set the state to a saturated system at a particular pressure.
 
Information Methods
virtual doublereal refPressure () const
 Returns the reference pressure in Pa.
 
virtual doublereal minTemp (size_t k=npos) const
 Minimum temperature for which the thermodynamic data for the species or phase are valid.
 
doublereal Hf298SS (const int k) const
 Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
 
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)
 
virtual doublereal maxTemp (size_t k=npos) const
 Maximum temperature for which the thermodynamic data for the species are valid.
 
bool chargeNeutralityNecessary () const
 Returns the chargeNeutralityNecessity boolean.
 
Mechanical Properties
virtual void updateDensity ()
 
Electric Potential

The phase may be at some non-zero electrical potential.

These methods set or get the value of the electric potential.

void setElectricPotential (doublereal v)
 Set the electric potential of this phase (V).
 
doublereal electricPotential () const
 Returns the electric potential of this phase (V).
 
Activities, Standard States, and Activity Concentrations

The activity \(a_k\) of a species in solution is related to the chemical potential by

\[ \mu_k = \mu_k^0(T,P) + \hat R T \log a_k. \]

The quantity \(\mu_k^0(T,P)\) is the standard chemical potential at unit activity, which depends on temperature and pressure, but not on composition.

The activity is dimensionless.

virtual int activityConvention () const
 This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions.
 
virtual int standardStateConvention () const
 This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.
 
virtual 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.
 
Partial Molar Properties of the Solution
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.
 
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.
 
Properties of the Standard State of the Species in the Solution
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.
 
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.
 
Thermodynamic Values for the Species Reference States
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.
 
virtual void setReferenceComposition (const doublereal *const x)
 Sets the reference composition.
 
virtual void getReferenceComposition (doublereal *const x) const
 Gets the reference composition.
 
Specific Properties
doublereal enthalpy_mass () const
 Specific enthalpy.
 
doublereal intEnergy_mass () const
 Specific internal energy.
 
doublereal entropy_mass () const
 Specific entropy.
 
doublereal gibbs_mass () const
 Specific Gibbs function.
 
doublereal cp_mass () const
 Specific heat at constant pressure.
 
doublereal cv_mass () const
 Specific heat at constant volume.
 
Setting the State

These methods set all or part of the thermodynamic state.

void setState_TP (doublereal t, doublereal p)
 Set the temperature (K) and pressure (Pa)
 
Chemical Equilibrium

Chemical equilibrium.

virtual void setToEquilState (const doublereal *lambda_RT)
 This method is used by the ChemEquil equilibrium solver.
 
void setElementPotentials (const vector_fp &lambda)
 Stores the element potentials in the ThermoPhase object.
 
bool getElementPotentials (doublereal *lambda) const
 Returns the element potentials stored in the ThermoPhase object.
 
Critical State Properties.

These methods are only implemented by some subclasses, and may be moved out of ThermoPhase at a later date.

virtual doublereal critTemperature () const
 Critical temperature (K).
 
virtual doublereal critPressure () const
 Critical pressure (Pa).
 
virtual doublereal critDensity () const
 Critical density (kg/m3).
 
Initialization Methods - For Internal Use (ThermoPhase)
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.
 
const std::vector< const
XML_Node * > & 
speciesData () const
 Return a pointer to the vector of XML nodes containing the species data for this phase.
 
void setSpeciesThermo (SpeciesThermo *spthermo)
 Install a species thermodynamic property manager.
 
virtual SpeciesThermospeciesThermo (int k=-1)
 Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.
 
virtual void initThermoFile (std::string inputFile, std::string id)
 
virtual void installSlavePhases (Cantera::XML_Node *phaseNode)
 Add in species from Slave phases.
 
virtual void setStateFromXML (const XML_Node &state)
 Set the initial state of the phase to the conditions specified in the state XML element.
 
Derivatives of Thermodynamic Variables needed for Applications
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.
 
virtual void getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const
 Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.
 
virtual void getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const
 Get the array of log species mole number derivatives of the log activity coefficients.
 
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.
 
virtual void getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN)
 
Printing
virtual std::string report (bool show_thermo=true) const
 returns a summary of the state of the phase as a string
 
virtual void reportCSV (std::ofstream &csvFile) const
 returns a summary of the state of the phase to a comma separated file
 
Name and ID

Class Phase contains two strings that identify a phase. The ID is the value of the ID attribute of the XML phase node that is used to initialize a phase when it is read. The name field is also initialized to the value of the ID attribute of the XML phase node.

However, the name field may be changed to another value during the course of a calculation. For example, if a phase is located in two places, but has the same constitutive input, the ids of the two phases will be the same, but the names of the two phases may be different.

It is an error to have two phases in a single problem with the same name or the same id (or the name from one phase being the same as the id of another phase). Thus, it is expected that there is a 1-1 correspondence between names and unique phases within a Cantera problem.

std::string id () const
 Return the string id for the phase.
 
void setID (std::string id)
 Set the string id for the phase.
 
std::string name () const
 Return the name of the phase.
 
void setName (std::string nm)
 Sets the string name for the phase.
 
Element and Species Information
std::string elementName (size_t m) const
 Name of the element with index m.
 
size_t elementIndex (std::string name) const
 Return the index of element named 'name'.
 
const std::vector< std::string > & elementNames () const
 Return a read-only reference to the vector of element names.
 
doublereal atomicWeight (size_t m) const
 Atomic weight of element m.
 
doublereal entropyElement298 (size_t m) const
 Entropy of the element in its standard state at 298 K and 1 bar.
 
int atomicNumber (size_t m) const
 Atomic number of element m.
 
int elementType (size_t m) const
 Return the element constraint type Possible types include:
 
int changeElementType (int m, int elem_type)
 Change the element type of the mth constraint Reassigns an element type.
 
const vector_fpatomicWeights () const
 Return a read-only reference to the vector of atomic weights.
 
size_t nElements () const
 Number of elements.
 
void checkElementIndex (size_t m) const
 Check that the specified element index is in range Throws an exception if m is greater than nElements()-1.
 
void checkElementArraySize (size_t mm) const
 Check that an array size is at least nElements() Throws an exception if mm is less than nElements().
 
doublereal nAtoms (size_t k, size_t m) const
 Number of atoms of element m in species k.
 
void getAtoms (size_t k, double *atomArray) const
 Get a vector containing the atomic composition of species k.
 
size_t speciesIndex (std::string name) const
 Returns the index of a species named 'name' within the Phase object.
 
std::string speciesName (size_t k) const
 Name of the species with index k.
 
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.
 
const std::vector< std::string > & speciesNames () const
 Return a const reference to the vector of species names.
 
size_t nSpecies () const
 Returns the number of species in the phase.
 
void checkSpeciesIndex (size_t k) const
 Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1.
 
void checkSpeciesArraySize (size_t kk) const
 Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies().
 
Set thermodynamic state

Set the internal thermodynamic state by setting the internally stored temperature, density and species composition. Note that the composition is always set first.

Temperature and density are held constant if not explicitly set.

void setMoleFractionsByName (compositionMap &xMap)
 Set the species mole fractions by name.
 
void setMoleFractionsByName (const std::string &x)
 Set the mole fractions of a group of species by name.
 
void setMassFractionsByName (compositionMap &yMap)
 Set the species mass fractions by name.
 
void setMassFractionsByName (const std::string &x)
 Set the species mass fractions by name.
 
void setState_TRX (doublereal t, doublereal dens, const doublereal *x)
 Set the internally stored temperature (K), density, and mole fractions.
 
void setState_TRX (doublereal t, doublereal dens, compositionMap &x)
 Set the internally stored temperature (K), density, and mole fractions.
 
void setState_TRY (doublereal t, doublereal dens, const doublereal *y)
 Set the internally stored temperature (K), density, and mass fractions.
 
void setState_TRY (doublereal t, doublereal dens, compositionMap &y)
 Set the internally stored temperature (K), density, and mass fractions.
 
void setState_TNX (doublereal t, doublereal n, const doublereal *x)
 Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions.
 
void setState_TR (doublereal t, doublereal rho)
 Set the internally stored temperature (K) and density (kg/m^3)
 
void setState_TX (doublereal t, doublereal *x)
 Set the internally stored temperature (K) and mole fractions.
 
void setState_TY (doublereal t, doublereal *y)
 Set the internally stored temperature (K) and mass fractions.
 
void setState_RX (doublereal rho, doublereal *x)
 Set the density (kg/m^3) and mole fractions.
 
void setState_RY (doublereal rho, doublereal *y)
 Set the density (kg/m^3) and mass fractions.
 
Composition
void getMoleFractionsByName (compositionMap &x) const
 Get the mole fractions by name.
 
doublereal moleFraction (size_t k) const
 Return the mole fraction of a single species.
 
doublereal moleFraction (std::string name) const
 Return the mole fraction of a single species.
 
doublereal massFraction (size_t k) const
 Return the mass fraction of a single species.
 
doublereal massFraction (std::string name) const
 Return the mass fraction of a single species.
 
void getMoleFractions (doublereal *const x) const
 Get the species mole fraction vector.
 
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.
 
virtual void setMoleFractions_NoNorm (const doublereal *const x)
 Set the mole fractions to the specified values without normalizing.
 
void getMassFractions (doublereal *const y) const
 Get the species mass fractions.
 
const doublereal * massFractions () const
 Return a const pointer to the mass fraction array.
 
virtual void setMassFractions (const doublereal *const y)
 Set the mass fractions to the specified values and normalize them.
 
virtual void setMassFractions_NoNorm (const doublereal *const y)
 Set the mass fractions to the specified values without normalizing.
 
void getConcentrations (doublereal *const c) const
 Get the species concentrations (kmol/m^3).
 
doublereal concentration (const size_t k) const
 Concentration of species k.
 
virtual void setConcentrations (const doublereal *const conc)
 Set the concentrations to the specified values within the phase.
 
const doublereal * moleFractdivMMW () const
 Returns a const pointer to the start of the moleFraction/MW array.
 
Thermodynamic Properties
doublereal temperature () const
 Temperature (K).
 
virtual doublereal density () const
 Density (kg/m^3).
 
doublereal molarDensity () const
 Molar density (kmol/m^3).
 
doublereal molarVolume () const
 Molar volume (m^3/kmol).
 
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.
 
virtual void setMolarDensity (const doublereal molarDensity)
 Set the internally stored molar density (kmol/m^3) of the phase.
 
virtual void setTemperature (const doublereal temp)
 Set the internally stored temperature of the phase (K).
 
Mean Properties
doublereal mean_X (const doublereal *const Q) const
 Evaluate the mole-fraction-weighted mean of an array Q.
 
doublereal mean_Y (const doublereal *const Q) const
 Evaluate the mass-fraction-weighted mean of an array Q.
 
doublereal meanMolecularWeight () const
 The mean molecular weight. Units: (kg/kmol)
 
doublereal sum_xlogx () const
 Evaluate \( \sum_k X_k \log X_k \).
 
doublereal sum_xlogQ (doublereal *const Q) const
 Evaluate \( \sum_k X_k \log Q_k \).
 
Adding Elements and Species

These methods are used to add new elements or species.

These are not usually called by user programs.

Since species are checked to insure that they are only composed of declared elements, it is necessary to first add all elements before adding any species.

void addElement (const std::string &symbol, doublereal weight=-12345.0)
 Add an element.
 
void addElement (const XML_Node &e)
 Add an element from an XML specification.
 
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.
 
void addUniqueElement (const XML_Node &e)
 Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol.
 
void addElementsFromXML (const XML_Node &phase)
 Add all elements referenced in an XML_Node tree.
 
void freezeElements ()
 Prohibit addition of more elements, and prepare to add species.
 
bool elementsFrozen ()
 True if freezeElements has been called.
 
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.
 
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.
 

Protected Member Functions

void _updateThermo () const
 
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.
 

Protected Attributes

doublereal m_tmin
 Lower value of the temperature for which reference thermo is valid.
 
doublereal m_tmax
 Upper value of the temperature for which reference thermo is valid.
 
doublereal m_press
 The current pressure of the solution (Pa)
 
doublereal m_p0
 
doublereal m_tlast
 Last temperature used to evaluate the thermodynamic polynomial.
 
vector_fp m_h0_RT
 Dimensionless enthalpy at the (mtlast, m_p0)
 
vector_fp m_cp0_R
 Dimensionless heat capacity at the (mtlast, m_p0)
 
vector_fp m_s0_R
 Dimensionless entropy at the (mtlast, m_p0)
 
SpeciesThermom_spthermo
 Pointer to the calculation manager for species reference-state thermodynamic properties.
 
std::vector< const XML_Node * > m_speciesData
 Vector of pointers to the species databases.
 
doublereal m_phi
 Stored value of the electric potential for this phase.
 
vector_fp m_lambdaRRT
 Vector of element potentials.
 
bool m_hasElementPotentials
 Boolean indicating whether there is a valid set of saved element potentials for this phase.
 
bool m_chargeNeutralityNecessary
 Boolean indicating whether a charge neutrality condition is a necessity.
 
int m_ssConvention
 Contains the standard state convention.
 
std::vector< doublereal > xMol_Ref
 Reference Mole Fraction Composition.
 
size_t m_kk
 Number of species in the phase.
 
size_t m_ndim
 Dimensionality of the phase.
 
vector_fp m_speciesComp
 Atomic composition of the species.
 
vector_fp m_speciesSize
 Vector of species sizes.
 
vector_fp m_speciesCharge
 Vector of species charges. length m_kk.
 

Thermodynamic Values for the Species Reference State

doublereal chemPot_
 Value of the chemical potential of the bath species.
 
virtual void getEnthalpy_RT_ref (doublereal *hrt) const
 
virtual void getGibbs_RT_ref (doublereal *grt) const
 
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 initThermo ()
 
virtual void initThermoXML (XML_Node &phaseNode, std::string id)
 Import and initialize a ThermoPhase object using an XML tree.
 
virtual void setParameters (int n, doublereal *const c)
 Set the equation of state parameters.
 
virtual void getParameters (int &n, doublereal *const c) const
 Get the equation of state parameters in a vector.
 
virtual void setParametersFromXML (const XML_Node &eosdata)
 Set equation of state parameter values from XML entries.
 
void setChemicalPotential (doublereal chemPot)
 Function to set the chemical potential directly.
 

Detailed Description

Class FixedChemPotSSTP represents a stoichiometric (fixed composition) incompressible substance.

This class internally changes the independent degree of freedom from density to pressure. This is necessary because the phase is incompressible. It uses a zero volume approximation.

Specification of Species Standard State Properties

This class inherits from SingleSpeciesTP. It uses a single value for the chemical potential which is assumed to be constant with respect to temperature and pressure.

The reference state thermodynamics is inherited from SingleSpeciesTP. However, it's only used to set the initial chemical potential to the value of the chemical potential at the starting conditions. Thereafter, it is ignored.

For a zero volume material, the internal energy and the enthalpy are equal to the chemical potential. The entropy, the heat capacity, and the molar volume are equal to zero.

Specification of Solution Thermodynamic Properties

All solution properties are obtained from the standard state species functions, since there is only one species in the phase.

Application within Kinetics Managers

The standard concentration is equal to 1.0. This means that the kinetics operator works on an (activities basis). Since this is a stoichiometric substance, this means that the concentration of this phase drops out of kinetics expressions.

An example of a reaction using this is a sticking coefficient reaction of a substance in an ideal gas phase on a surface with a bulk phase species in this phase. In this case, the rate of progress for this reaction, \( R_s \), may be expressed via the following equation:

\[ R_s = k_s C_{gas} \]

where the units for \( R_s \) are kmol m-2 s-1. \( C_{gas} \) has units of kmol m-3. Therefore, the kinetic rate constant, \( k_s \), has units of m s-1. Nowhere does the concentration of the bulk phase appear in the rate constant expression, since it's a stoichiometric phase, and the activity is always equal to 1.0.

Instantiation of the Class

This phase may be instantiated by calling the default ThermoFactory routine for Cantera. This new FixedChemPotSSTP object must then have a standalone xml file description an example of which is given below.

It may also be created by the following code snippets. The code includes the special member function setChemicalPotential( chempot), which sets the chemical potential to a specific value in J / kmol.

sprintf(file_ID,"%s#Li(Fixed)", iFile);
XML_Node *xm = get_XML_NameID("phase", file_ID, 0);
FixedChemPotSSTP *LiFixed = new FixedChemPotSSTP(*xm);
// Set the chemical potential to -2.3E7 J/kmol
LiFixed->setChemicalPotential(-2.3E7.)

or by the following call to importPhase():

sprintf(file_ID,"%s#NaCl(S)", iFile);
XML_Node *xm = get_XML_NameID("phase", file_ID, 0);
importPhase(*xm, &solid);

The phase may also be created by a special constructor so that element potentials may be set. The constructor takes the name of the element and the value of the element chemical potential. An example is given below.

FixedChemPotSSTP *LiFixed = new FixedChemPotSSTP("Li", -2.3E7);

XML Example

The phase model name for this is called FixedChemPot. It must be supplied as the model attribute of the thermo XML element entry.

 <?xml version="1.0"?>
 <ctml>
 <validate reactions="yes" species="yes"/>

 <!-- phase NaCl(S)    -->
 <phase dim="3" id="LiFixed">
   <elementArray datasrc="elements.xml">
     Li
   </elementArray>
   <speciesArray datasrc="#species_Li(Fixed)">
     LiFixed
   </speciesArray>
   <thermo model="FixedChemPot">
     <chemicalPotential units="J/kmol"> -2.3E7  </chemicalPotential>
   </thermo>
   <transport model="None"/>
   <kinetics model="none"/>
 </phase>

 <!-- species definitions     -->
 <speciesData id="species_Li(Fixed)">

   <species name="LiFixed">
     <atomArray> Li:1 </atomArray>
     <thermo>
       <Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
         <floatArray size="7">
           50.72389, 6.672267, -2.517167,
           10.15934, -0.200675, -427.2115,
          130.3973
        </floatArray>
      </Shomate>
    </thermo>
  </species>
</speciesData>
</ctml>

The model attribute, "FixedChemPot", on the thermo element identifies the phase as being a FixedChemPotSSTP object.

Definition at line 160 of file FixedChemPotSSTP.h.

Constructor & Destructor Documentation

Default constructor for the FixedChemPotSSTP class.

Definition at line 34 of file FixedChemPotSSTP.cpp.

Referenced by FixedChemPotSSTP::duplMyselfAsThermoPhase().

FixedChemPotSSTP ( std::string  infile,
std::string  id = "" 
)

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

Parameters
infilename of the input file
idname of the phase id in the file. If this is blank, the first phase in the file is used.

Definition at line 47 of file FixedChemPotSSTP.cpp.

References XML_Node::child(), Cantera::get_XML_File(), Cantera::get_XML_NameID(), and Cantera::importPhase().

FixedChemPotSSTP ( XML_Node phaseRef,
std::string  id = "" 
)

Construct and initialize a FixedChemPotSSTP ThermoPhase object directly from an XML database.

Parameters
phaseRefXML node pointing to a FixedChemPotSSTP description
idId of the phase.

Definition at line 75 of file FixedChemPotSSTP.cpp.

References SingleSpeciesTP::_updateThermo(), FixedChemPotSSTP::chemPot_, XML_Node::child(), Cantera::GasConstant, Cantera::importPhase(), SingleSpeciesTP::m_h0_RT, SingleSpeciesTP::m_s0_R, and Phase::temperature().

FixedChemPotSSTP ( const FixedChemPotSSTP right)

Copy constructor.

Parameters
rightObject to be copied

Definition at line 154 of file FixedChemPotSSTP.cpp.

References FixedChemPotSSTP::operator=().

FixedChemPotSSTP ( std::string  Ename,
doublereal  chemPot 
)

Special constructor for the FixecChemPotSSTP class setting an element chemical potential directly.

This will create a FixedChemPotSSTP consisting of a single species with the stoichiometry of one of the specified atom. It will have a chemical potential that is given by the second argument.

Parameters
EnameString name of the element
chemPotValue of the chemical potential of that element (J/kmol)

Definition at line 100 of file FixedChemPotSSTP.cpp.

References XML_Node::addAttribute(), Phase::addUniqueElement(), Phase::addUniqueSpecies(), Cantera::fp2str(), Phase::freezeElements(), Phase::freezeSpecies(), FixedChemPotSSTP::initThermo(), SpeciesThermo::install(), SingleSpeciesTP::m_p0, ThermoPhase::m_spthermo, SingleSpeciesTP::m_tlast, Phase::nElements(), Cantera::OneAtm, ThermoPhase::saveSpeciesData(), FixedChemPotSSTP::setChemicalPotential(), Phase::setID(), Phase::setName(), Phase::setNDim(), ThermoPhase::setSpeciesThermo(), and SIMPLE.

~FixedChemPotSSTP ( )
virtual

Destructor for the routine (virtual)

Definition at line 179 of file FixedChemPotSSTP.cpp.

Member Function Documentation

FixedChemPotSSTP & operator= ( const FixedChemPotSSTP right)

Assignment operator.

Parameters
rightObject to be copied

Definition at line 165 of file FixedChemPotSSTP.cpp.

References FixedChemPotSSTP::chemPot_, and SingleSpeciesTP::operator=().

Referenced by FixedChemPotSSTP::FixedChemPotSSTP().

ThermoPhase * duplMyselfAsThermoPhase ( ) const
virtual

Duplication function.

This virtual function is used to create a duplicate of the current phase. It's used to duplicate the phase when given a ThermoPhase pointer to the phase.

Returns
It returns a ThermoPhase pointer.

Reimplemented from ThermoPhase.

Definition at line 191 of file FixedChemPotSSTP.cpp.

References FixedChemPotSSTP::FixedChemPotSSTP().

int eosType ( ) const
virtual

Equation of state flag.

Returns the value cStoichSubstance, defined in mix_defs.h.

Reimplemented from SingleSpeciesTP.

Definition at line 206 of file FixedChemPotSSTP.cpp.

References Cantera::cFixedChemPot.

doublereal pressure ( ) const
virtual

Report the Pressure. Units: Pa.

For an incompressible substance, the density is independent of pressure. This method simply returns the stored pressure value.

Reimplemented from ThermoPhase.

Definition at line 225 of file FixedChemPotSSTP.cpp.

References SingleSpeciesTP::m_press.

void setPressure ( doublereal  p)
virtual

Set the pressure at constant temperature. Units: Pa.

For an incompressible substance, the density is independent of pressure. Therefore, this method only stores the specified pressure value. It does not modify the density.

Parameters
pPressure (units - Pa)

Reimplemented from ThermoPhase.

Definition at line 237 of file FixedChemPotSSTP.cpp.

References SingleSpeciesTP::m_press.

doublereal isothermalCompressibility ( ) const
virtual

Returns the isothermal compressibility. Units: 1/Pa.

The isothermal compressibility is defined as

\[ \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T \]

Reimplemented from ThermoPhase.

Definition at line 252 of file FixedChemPotSSTP.cpp.

doublereal thermalExpansionCoeff ( ) const
virtual

Return the volumetric thermal expansion coefficient. Units: 1/K.

The thermal expansion coefficient is defined as

\[ \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P \]

Reimplemented from ThermoPhase.

Definition at line 268 of file FixedChemPotSSTP.cpp.

void getActivityConcentrations ( doublereal *  c) const
virtual

This method returns an array of generalized concentrations.

\( C^a_k\) are defined such that \( a_k = C^a_k / C^0_k, \) where \( C^0_k \) is a standard concentration defined below and \( a_k \) are activities used in the thermodynamic functions. These activity (or generalized) concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions.

For a stoichiometric substance, there is only one species, and the generalized concentration is 1.0.

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

Reimplemented from ThermoPhase.

Definition at line 283 of file FixedChemPotSSTP.cpp.

doublereal standardConcentration ( size_t  k = 0) const
virtual

Return the standard concentration for the kth species.

The standard concentration \( C^0_k \) used to normalize the activity (i.e., generalized) concentration. This phase assumes that the kinetics operator works on an dimensionless basis. Thus, the standard concentration is equal to 1.0.

Parameters
kOptional parameter indicating the species. The default is to assume this refers to species 0.
Returns
Returns The standard Concentration as 1.0

Reimplemented from ThermoPhase.

Definition at line 293 of file FixedChemPotSSTP.cpp.

doublereal logStandardConc ( size_t  k = 0) const
virtual

Natural logarithm of the standard concentration of the kth species.

Parameters
kindex of the species (defaults to zero)

Reimplemented from ThermoPhase.

Definition at line 302 of file FixedChemPotSSTP.cpp.

void getStandardChemPotentials ( doublereal *  mu0) const
virtual

Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution.

For a stoichiometric substance, there is no activity term in the chemical potential expression, and therefore the standard chemical potential and the chemical potential are both equal to the molar Gibbs function.

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

Parameters
mu0Output vector of chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 356 of file FixedChemPotSSTP.cpp.

References FixedChemPotSSTP::chemPot_.

void getUnitsStandardConc ( doublereal *  uA,
int  k = 0,
int  sizeUA = 6 
) const
virtual

Returns the units of the standard and generalized concentrations.

Note they have the same units, as their ratio is defined to be equal to the activity of the kth species in the solution, which is unitless.

This routine is used in print out applications where the units are needed. Usually, MKS units are assumed throughout the program and in the XML input files.

The base ThermoPhase class assigns the default quantities of (kmol/m3) for all species. Inherited classes are responsible for overriding the default values if necessary.

Parameters
uAOutput vector containing the units uA[0] = kmol units - default = 1 uA[1] = m units - default = -nDim(), the number of spatial dimensions in the Phase class. uA[2] = kg units - default = 0; uA[3] = Pa(pressure) units - default = 0; uA[4] = Temperature units - default = 0; uA[5] = time units - default = 0
kspecies index. Defaults to 0.
sizeUAoutput int containing the size of the vector. Currently, this is equal to 6.

Reimplemented from ThermoPhase.

Definition at line 326 of file FixedChemPotSSTP.cpp.

void getPartialMolarVolumes ( doublereal *  vbar) const
virtual

Get the species partial molar volumes. Units: m^3/kmol.

This is the phase molar volume. \( V(T,P) = V_o(T,P) \).

set to zero.

Parameters
vbarOn return, contains the molar volume of the single species and the phase. Units are m^3 / kmol. Length = 1

Reimplemented from ThermoPhase.

Definition at line 336 of file FixedChemPotSSTP.cpp.

void getEnthalpy_RT ( doublereal *  hrt) const
virtual

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

Parameters
hrtOutput vector of nondimensional standard state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 371 of file FixedChemPotSSTP.cpp.

References ThermoPhase::_RT(), and FixedChemPotSSTP::chemPot_.

void getEntropy_R ( doublereal *  sr) const
virtual

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

Parameters
srOutput vector of nondimensional standard state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 382 of file FixedChemPotSSTP.cpp.

void getGibbs_RT ( doublereal *  grt) const
virtual

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

Parameters
grtOutput vector of nondimensional standard state gibbs free energies Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 392 of file FixedChemPotSSTP.cpp.

References ThermoPhase::_RT(), and FixedChemPotSSTP::chemPot_.

void getCp_R ( doublereal *  cpr) const
virtual

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

Parameters
cprOutput vector of nondimensional standard state heat capacities Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 402 of file FixedChemPotSSTP.cpp.

void getIntEnergy_RT ( doublereal *  urt) const
virtual

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

For an incompressible, stoichiometric substance, the molar internal energy is independent of pressure. Since the thermodynamic properties are specified by giving the standard-state enthalpy, the term \( P_{ref} \hat v\) is subtracted from the specified reference molar enthalpy to compute the standard state molar internal energy.

Parameters
urtoutput vector of nondimensional standard state internal energies of the species. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 416 of file FixedChemPotSSTP.cpp.

References FixedChemPotSSTP::chemPot_.

void getStandardVolumes ( doublereal *  vbar) const
virtual

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

Reimplemented from ThermoPhase.

Definition at line 431 of file FixedChemPotSSTP.cpp.

void getIntEnergy_RT_ref ( doublereal *  urt) const
virtual

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

Parameters
urtOutput vector of nondimensional reference state internal energies of the species. Length: m_kk

Reimplemented from ThermoPhase.

Definition at line 440 of file FixedChemPotSSTP.cpp.

References FixedChemPotSSTP::chemPot_.

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.

This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.

Parameters
hrtOutput vector containing the nondimensional reference state enthalpies Length: m_kk.

Reimplemented from SingleSpeciesTP.

Definition at line 445 of file FixedChemPotSSTP.cpp.

References ThermoPhase::_RT(), and FixedChemPotSSTP::chemPot_.

void getGibbs_RT_ref ( doublereal *  grt) 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.

This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.

Parameters
grtOutput vector containing the nondimensional reference state Gibbs Free energies. Length: m_kk.

Reimplemented from SingleSpeciesTP.

Definition at line 456 of file FixedChemPotSSTP.cpp.

References ThermoPhase::_RT(), and FixedChemPotSSTP::chemPot_.

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

This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.

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

Reimplemented from SingleSpeciesTP.

Definition at line 462 of file FixedChemPotSSTP.cpp.

References FixedChemPotSSTP::chemPot_.

void getEntropy_R_ref ( doublereal *  er) const
virtual

Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.

This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.

Parameters
erOutput vector containing the nondimensional reference state entropies. Length: m_kk.

Reimplemented from SingleSpeciesTP.

Definition at line 451 of file FixedChemPotSSTP.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 each species.

This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.

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

Reimplemented from SingleSpeciesTP.

Definition at line 467 of file FixedChemPotSSTP.cpp.

void initThermo ( )
virtual

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. When importing a CTML phase description, this method is called just prior to returning from function importPhase().

Inheriting objects should call this function

This version sets the mole fraction vector to x[0] = 1.0, and then calls the ThermoPhase::initThermo() function.

See Also
importCTML.cpp

Reimplemented from SingleSpeciesTP.

Definition at line 493 of file FixedChemPotSSTP.cpp.

References SingleSpeciesTP::initThermo().

Referenced by FixedChemPotSSTP::FixedChemPotSSTP().

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

Import and initialize a ThermoPhase object using an XML tree.

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

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

Parameters
phaseNodeThis 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.
idID 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 502 of file FixedChemPotSSTP.cpp.

References FixedChemPotSSTP::chemPot_, XML_Node::child(), ctml::getFloatDefaultUnits(), XML_Node::hasChild(), and ThermoPhase::initThermoXML().

void setParameters ( int  n,
doublereal *const  c 
)
virtual

Set the equation of state parameters.

The number and meaning of these depends on the subclass.

Parameters
nnumber of parameters
carray of n coefficients c[0] = density of phase [ kg/m3 ]

Reimplemented from SingleSpeciesTP.

Definition at line 532 of file FixedChemPotSSTP.cpp.

References FixedChemPotSSTP::chemPot_.

void getParameters ( int &  n,
doublereal *const  c 
) const
virtual

Get the equation of state parameters in a vector.

Parameters
nnumber of parameters
carray of n coefficients

For this phase:

  • n = 1
  • c[0] = density of phase [ kg/m3 ]

Reimplemented from SingleSpeciesTP.

Definition at line 545 of file FixedChemPotSSTP.cpp.

References FixedChemPotSSTP::chemPot_.

void setParametersFromXML ( const XML_Node eosdata)
virtual

Set equation of state parameter values from XML entries.

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. Note, this method is called before the phase is initialized with elements and/or species.

For this phase, the chemical potential is set

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

eosdata points to the thermo block, and looks like this:

    <phase id="stoichsolid" >
      <thermo model="FixedChemPot">
          <chemicalPotential units="J/kmol"> -2.7E7 </chemicalPotential>
      </thermo>
</phase>    

Reimplemented from SingleSpeciesTP.

Definition at line 551 of file FixedChemPotSSTP.cpp.

References FixedChemPotSSTP::chemPot_, and ctml::getFloatDefaultUnits().

void setChemicalPotential ( doublereal  chemPot)

Function to set the chemical potential directly.

Parameters
chemPotValue of the chemical potential (units J/kmol)

Definition at line 568 of file FixedChemPotSSTP.cpp.

References FixedChemPotSSTP::chemPot_.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP().

doublereal enthalpy_mole ( ) const
virtualinherited

Molar enthalpy. Units: J/kmol.

------—— Molar Thermodynamic Properties --------------——

This function is resolved here by calling the standard state thermo function.

For this single species template, the molar properties of the mixture are identified with the partial molar properties of species number 0. The partial molar property routines are called to evaluate these functions. enthalpy_mole():

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 131 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getPartialMolarEnthalpies().

Referenced by WaterSSTP::initThermoXML().

doublereal intEnergy_mole ( ) const
virtualinherited

Molar internal energy. Units: J/kmol.

enthalpy_mole():

This function is resolved here by calling the standard state thermo function.

Reimplemented from ThermoPhase.

Definition at line 143 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getPartialMolarIntEnergies().

doublereal entropy_mole ( ) const
virtualinherited

Molar entropy. Units: J/kmol/K.

entropy_mole():

This function is resolved here by calling the standard state thermo function.

Molar entropy of the mixture. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 155 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getPartialMolarEntropies().

Referenced by WaterSSTP::initThermoXML().

doublereal gibbs_mole ( ) const
virtualinherited

Molar Gibbs function. Units: J/kmol.

gibbs_mole():

This function is resolved here by calling the standard state thermo function.

Molar Gibbs free energy of the mixture. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 167 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getChemPotentials().

doublereal cp_mole ( ) const
virtualinherited

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

cp_mole():

This function is resolved here by calling the standard state thermo function.

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

Reimplemented from ThermoPhase.

Definition at line 185 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, and ThermoPhase::getCp_R().

Referenced by SingleSpeciesTP::cv_mole().

doublereal cv_mole ( ) const
virtualinherited

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

This function is resolved here by calling the standard state thermo function.

Reimplemented from ThermoPhase.

Reimplemented in WaterSSTP.

Definition at line 214 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::cp_mole(), Phase::density(), ThermoPhase::isothermalCompressibility(), Phase::molecularWeight(), Phase::temperature(), and ThermoPhase::thermalExpansionCoeff().

virtual void getActivities ( doublereal *  a) const
inlinevirtualinherited

Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.

We redefine this function to just return 1.0 here.

Parameters
aOutput vector of activities. Length: 1.

Reimplemented from ThermoPhase.

Definition at line 219 of file SingleSpeciesTP.h.

virtual void getActivityCoefficients ( doublereal *  ac) const
inlinevirtualinherited

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

Parameters
acOutput vector of activity coefficients. Length: 1.

Reimplemented from ThermoPhase.

Definition at line 230 of file SingleSpeciesTP.h.

References SingleSpeciesTP::err(), and Phase::m_kk.

void getChemPotentials_RT ( doublereal *  murt) const
virtualinherited

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

These are the phase, partial molar, and the standard state dimensionless chemical potentials. \( \mu_k / \hat R T \).

Units: unitless

Parameters
murtOn return, Contains the chemical potential / RT of the single species and the phase. Units are unitless. Length = 1

Reimplemented from ThermoPhase.

Definition at line 264 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, ThermoPhase::getStandardChemPotentials(), and Phase::temperature().

void getChemPotentials ( doublereal *  mu) const
virtualinherited

Get the array of chemical potentials.

These are the phase, partial molar, and the standard state chemical potentials. \( \mu(T,P) = \mu^0_k(T,P) \).

Parameters
muOn return, Contains the chemical potential of the single species and the phase. Units are J / kmol . Length = 1

Reimplemented from ThermoPhase.

Definition at line 247 of file SingleSpeciesTP.cpp.

References ThermoPhase::getStandardChemPotentials().

Referenced by SingleSpeciesTP::getElectrochemPotentials(), and SingleSpeciesTP::gibbs_mole().

void getElectrochemPotentials ( doublereal *  mu) const
inherited

Get the species electrochemical potentials. Units: J/kmol.

This method adds a term \( Fz_k \phi_k \) to each chemical potential.

This is resolved here. A single species phase is not allowed to have anything other than a zero charge.

Parameters
muOn return, Contains the electrochemical potential of the single species and the phase. Units J/kmol . Length = 1

Definition at line 282 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getChemPotentials().

void getPartialMolarEnthalpies ( doublereal *  hbar) const
virtualinherited

Get the species partial molar enthalpies. Units: J/kmol.

These are the phase enthalpies. \( h_k \).

This function is resolved here by calling the standard state thermo function.

Parameters
hbarOutput vector of species partial molar enthalpies. Length: 1. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 295 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, ThermoPhase::getEnthalpy_RT(), and Phase::temperature().

Referenced by SingleSpeciesTP::enthalpy_mole().

void getPartialMolarIntEnergies ( doublereal *  ubar) const
virtualinherited

Get the species partial molar internal energies. Units: J/kmol.

These are the phase internal energies. \( u_k \).

This member function is resolved here. A single species phase obtains its thermo from the standard state function.

Parameters
ubarOn return, Contains the internal energy of the single species and the phase. Units are J / kmol . Length = 1

Reimplemented from ThermoPhase.

Definition at line 313 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, ThermoPhase::getIntEnergy_RT(), and Phase::temperature().

Referenced by SingleSpeciesTP::intEnergy_mole().

void getPartialMolarEntropies ( doublereal *  sbar) const
virtualinherited

Get the species partial molar entropy. Units: J/kmol K.

This is the phase entropy. \( s(T,P) = s_o(T,P) \).

This member function is resolved here. A single species phase obtains its thermo from the standard state function.

Parameters
sbarOn return, Contains the entropy of the single species and the phase. Units are J / kmol / K . Length = 1

Reimplemented from ThermoPhase.

Definition at line 331 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, and ThermoPhase::getEntropy_R().

Referenced by SingleSpeciesTP::entropy_mole().

void getPartialMolarCp ( doublereal *  cpbar) const
virtualinherited

Get the species partial molar Heat Capacities. Units: J/ kmol /K.

This is the phase heat capacity. \( Cp(T,P) = Cp_o(T,P) \).

This member function is resolved here. A single species phase obtains its thermo from the standard state function.

Parameters
cpbarOn return, Contains the heat capacity of the single species and the phase. Units are J / kmol / K . Length = 1

Reimplemented from ThermoPhase.

Definition at line 347 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, and ThermoPhase::getCp_R().

void getPureGibbs ( doublereal *  gpure) const
virtualinherited

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

This function is resolved here by referencing getGibbs_RT().

Parameters
gpurereturns a vector of size 1, containing the Gibbs function Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 379 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, ThermoPhase::getGibbs_RT(), and Phase::temperature().

void setState_TPX ( doublereal  t,
doublereal  p,
const doublereal *  x 
)
virtualinherited

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set to X[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.

Parameters
tTemperature (K)
pPressure (Pa)
xVector of mole fractions. Length is equal to m_kk.

Reimplemented from ThermoPhase.

Definition at line 473 of file SingleSpeciesTP.cpp.

References ThermoPhase::setPressure(), and Phase::setTemperature().

void setState_TPX ( doublereal  t,
doublereal  p,
compositionMap x 
)
inherited

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set to X[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.

Parameters
tTemperature (K)
pPressure (Pa)
xString containing a composition map of the mole fractions. Species not in the composition map are assumed to have zero mole fraction

Definition at line 480 of file SingleSpeciesTP.cpp.

References ThermoPhase::setPressure(), and Phase::setTemperature().

void setState_TPX ( doublereal  t,
doublereal  p,
const std::string &  x 
)
inherited

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set to X[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.

Parameters
tTemperature (K)
pPressure (Pa)
xString containing a composition map of the mole fractions. Species not in the composition map are assumed to have zero mole fraction

Definition at line 487 of file SingleSpeciesTP.cpp.

References ThermoPhase::setPressure(), and Phase::setTemperature().

void setState_TPY ( doublereal  t,
doublereal  p,
const doublereal *  y 
)
inherited

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set to Y[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.

Parameters
tTemperature (K)
pPressure (Pa)
yVector of mass fractions. Length is equal to m_kk.

Definition at line 494 of file SingleSpeciesTP.cpp.

References ThermoPhase::setPressure(), and Phase::setTemperature().

void setState_TPY ( doublereal  t,
doublereal  p,
compositionMap y 
)
inherited

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set to Y[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.

Parameters
tTemperature (K)
pPressure (Pa)
yComposition map of mass fractions. Species not in the composition map are assumed to have zero mass fraction

Definition at line 501 of file SingleSpeciesTP.cpp.

References ThermoPhase::setPressure(), and Phase::setTemperature().

void setState_TPY ( doublereal  t,
doublereal  p,
const std::string &  y 
)
inherited

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set to Y[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.

Parameters
tTemperature (K)
pPressure (Pa)
yString containing a composition map of the mass fractions. Species not in the composition map are assumed to have zero mass fraction

Definition at line 508 of file SingleSpeciesTP.cpp.

References ThermoPhase::setPressure(), and Phase::setTemperature().

void setState_PX ( doublereal  p,
doublereal *  x 
)
inherited

Set the pressure (Pa) and mole fractions.

Note, the mole fractions are set to X[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.

Parameters
pPressure (Pa)
xVector of mole fractions. Length is equal to m_kk.

Definition at line 515 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::err(), and ThermoPhase::setPressure().

void setState_PY ( doublereal  p,
doublereal *  y 
)
inherited

Set the internally stored pressure (Pa) and mass fractions.

Note, the mass fractions are set to Y[0] = 1.0. Note, the temperature is held constant during this operation. Setting the pressure may involve the solution of a nonlinear equation.

Parameters
pPressure (Pa)
yVector of mass fractions. Length is equal to m_kk.

Definition at line 523 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::err(), and ThermoPhase::setPressure().

void setState_HP ( doublereal  h,
doublereal  p,
doublereal  tol = 1.e-8 
)
virtualinherited

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

Parameters
hSpecific enthalpy (J/kg)
pPressure (Pa)
tolOptional parameter setting the tolerance of the calculation.

Reimplemented from ThermoPhase.

Definition at line 531 of file SingleSpeciesTP.cpp.

References ThermoPhase::cp_mass(), ThermoPhase::enthalpy_mass(), Cantera::fp2str(), ThermoPhase::setPressure(), ThermoPhase::setState_TP(), and Phase::temperature().

void setState_UV ( doublereal  u,
doublereal  v,
doublereal  tol = 1.e-8 
)
virtualinherited

Set the specific internal energy (J/kg) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific internal energy and specific volume have the value of the input parameters.

Parameters
uspecific internal energy (J/kg)
vspecific volume (m^3/kg).
tolOptional parameter setting the tolerance of the calculation.

Reimplemented from ThermoPhase.

Definition at line 551 of file SingleSpeciesTP.cpp.

References ThermoPhase::cv_mass(), Cantera::fp2str(), ThermoPhase::intEnergy_mass(), Phase::setDensity(), Phase::setTemperature(), and Phase::temperature().

void setState_SP ( doublereal  s,
doublereal  p,
doublereal  tol = 1.e-8 
)
virtualinherited

Set the specific entropy (J/kg/K) and pressure (Pa).

This function fixes the internal state of the phase so that the specific entropy and the pressure have the value of the input parameters.

Parameters
sspecific entropy (J/kg/K)
pspecific pressure (Pa).
tolOptional parameter setting the tolerance of the calculation.

Reimplemented from ThermoPhase.

Definition at line 577 of file SingleSpeciesTP.cpp.

References ThermoPhase::cp_mass(), ThermoPhase::entropy_mass(), Cantera::fp2str(), ThermoPhase::setPressure(), ThermoPhase::setState_TP(), and Phase::temperature().

void setState_SV ( doublereal  s,
doublereal  v,
doublereal  tol = 1.e-8 
)
virtualinherited

Set the specific entropy (J/kg/K) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific entropy and specific volume have the value of the input parameters.

Parameters
sspecific entropy (J/kg/K)
vspecific volume (m^3/kg).
tolOptional parameter setting the tolerance of the calculation.

Reimplemented from ThermoPhase.

Definition at line 597 of file SingleSpeciesTP.cpp.

References ThermoPhase::cv_mass(), ThermoPhase::entropy_mass(), Cantera::fp2str(), Phase::setDensity(), Phase::setTemperature(), and Phase::temperature().

virtual doublereal satTemperature ( doublereal  p) const
inlinevirtualinherited

Return the saturation temperature given the pressure.

Parameters
pPressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 672 of file SingleSpeciesTP.h.

References SingleSpeciesTP::err().

virtual doublereal satPressure ( doublereal  t) const
inlinevirtualinherited

Return the saturation pressure given the temperature.

Parameters
tTemperature (Kelvin)

Reimplemented from ThermoPhase.

Reimplemented in WaterSSTP.

Definition at line 677 of file SingleSpeciesTP.h.

References SingleSpeciesTP::err().

virtual doublereal vaporFraction ( ) const
inlinevirtualinherited

Return the fraction of vapor at the current conditions.

Reimplemented from ThermoPhase.

Reimplemented in WaterSSTP.

Definition at line 682 of file SingleSpeciesTP.h.

References SingleSpeciesTP::err().

virtual void setState_Tsat ( doublereal  t,
doublereal  x 
)
inlinevirtualinherited

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

Parameters
tTemperature (kelvin)
xFraction of vapor

Reimplemented from ThermoPhase.

Definition at line 687 of file SingleSpeciesTP.h.

References SingleSpeciesTP::err().

virtual void setState_Psat ( doublereal  p,
doublereal  x 
)
inlinevirtualinherited

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

Parameters
pPressure (Pa)
xFraction of vapor

Reimplemented from ThermoPhase.

Definition at line 691 of file SingleSpeciesTP.h.

References SingleSpeciesTP::err().

void _updateThermo ( ) const
protectedinherited
virtual doublereal refPressure ( ) const
inlinevirtualinherited
virtual doublereal minTemp ( size_t  k = npos) const
inlinevirtualinherited

Minimum temperature for which the thermodynamic data for the species or phase are valid.

If no argument is supplied, the value returned will be the lowest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo minTemp function.

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

Reimplemented in LatticeSolidPhase.

Definition at line 181 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and SpeciesThermo::minTemp().

Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().

doublereal Hf298SS ( const int  k) const
inlineinherited

Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)

The 298K Heat of Formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.

Parameters
kspecies index
Returns
Returns the current value of the Heat of Formation at 298K and 1 bar

Definition at line 221 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void modifyOneHf298SS ( const int  k,
const doublereal  Hf298New 
)
inlinevirtualinherited

Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)

The 298K heat of formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.

Parameters
kSpecies k
Hf298NewSpecify the new value of the Heat of Formation at 298K and 1 bar

Definition at line 233 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal maxTemp ( size_t  k = npos) const
inlinevirtualinherited

Maximum temperature for which the thermodynamic data for the species are valid.

If no argument is supplied, the value returned will be the highest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo maxTemp function.

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

Reimplemented in LatticeSolidPhase.

Definition at line 250 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and SpeciesThermo::maxTemp().

Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().

bool chargeNeutralityNecessary ( ) const
inlineinherited

Returns the chargeNeutralityNecessity boolean.

Some phases must have zero net charge in order for their thermodynamics functions to be valid. If this is so, then the value returned from this function is true. If this is not the case, then this is false. Now, ideal gases have this parameter set to false, while solution with molality-based activity coefficients have this parameter set to true.

Definition at line 261 of file ThermoPhase.h.

References ThermoPhase::m_chargeNeutralityNecessary.

virtual void updateDensity ( )
inlinevirtualinherited
Deprecated:

Definition at line 366 of file ThermoPhase.h.

References Cantera::deprecatedMethod().

void setElectricPotential ( doublereal  v)
inlineinherited

Set the electric potential of this phase (V).

This is used by classes InterfaceKinetics and EdgeKinetics to compute the rates of charge-transfer reactions, and in computing the electrochemical potentials of the species.

Each phase may have its own electric potential.

Parameters
vInput value of the electric potential in Volts

Definition at line 390 of file ThermoPhase.h.

References ThermoPhase::m_phi.

Referenced by InterfaceKinetics::setElectricPotential(), vcs_VolPhase::setElectricPotential(), and vcs_VolPhase::setState_TP().

doublereal electricPotential ( ) const
inlineinherited
int activityConvention ( ) const
virtualinherited

This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions.

Currently, there are two activity conventions:

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

Reimplemented in MolalityVPSSTP.

Definition at line 143 of file ThermoPhase.cpp.

References Cantera::cAC_CONVENTION_MOLAR.

Referenced by vcs_MultiPhaseEquil::reportCSV(), and LiquidTransport::stefan_maxwell_solve().

int standardStateConvention ( ) const
virtualinherited

This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.

Currently, there are two standard state conventions:

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

Reimplemented in PureFluidPhase, LatticeSolidPhase, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 148 of file ThermoPhase.cpp.

References ThermoPhase::m_ssConvention.

Referenced by Cantera::importPhase().

void getLnActivityCoefficients ( doublereal *  lnac) const
virtualinherited

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

Parameters
lnacOutput vector of ln activity coefficients. Length: m_kk.

Reimplemented in MargulesVPSSTP, RedlichKisterVPSSTP, and MolarityIonicVPSSTP.

Definition at line 166 of file ThermoPhase.cpp.

References ThermoPhase::getActivityCoefficients(), and Phase::m_kk.

Referenced by GibbsExcessVPSSTP::getActivityCoefficients(), IonsFromNeutralVPSSTP::getChemPotentials(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

virtual void getdPartialMolarVolumes_dT ( doublereal *  d_vbar_dT) const
inlinevirtualinherited

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

Units: m^3/kmol.

The derivative is at constant pressure

Parameters
d_vbar_dTOutput vector of derivatives of species partial molar volumes wrt T. Length = m_kk. units are m^3/kmol/K.

Definition at line 683 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getdPartialMolarVolumes_dP ( doublereal *  d_vbar_dP) const
inlinevirtualinherited

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

Units: m^3/kmol.

The derivative is at constant temperature

Parameters
d_vbar_dPOutput vector of derivatives of species partial molar volumes wrt P. Length = m_kk. units are m^3/kmol/Pa.

Definition at line 695 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getdStandardVolumes_dT ( doublereal *  d_vol_dT) const
inlinevirtualinherited

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

The derivative is at constant pressure units = m^3 / kmol / K

Parameters
d_vol_dTOutput vector containing derivatives of standard state volumes wrt T Length: m_kk.

Definition at line 800 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getdStandardVolumes_dP ( doublereal *  d_vol_dP) const
inlinevirtualinherited

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

The derivative is at constant temperature. units = m^3 / kmol / Pa

Parameters
d_vol_dPOutput vector containing the derivative of standard state volumes wrt P. Length: m_kk.

Definition at line 813 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getStandardVolumes_ref ( doublereal *  vol) const
inlinevirtualinherited

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

units = m^3 / kmol

Parameters
volOutput vector containing the standard state volumes. Length: m_kk.

Reimplemented in IdealGasPhase, MixtureFugacityTP, VPStandardStateTP, and WaterSSTP.

Definition at line 904 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by PDSS_IonsFromNeutral::molarVolume_ref().

void setReferenceComposition ( const doublereal *const  x)
virtualinherited

Sets the reference composition.

Parameters
xMole fraction vector to set the reference composition to. If this is zero, then the reference mole fraction is set to the current mole fraction vector.

Definition at line 992 of file ThermoPhase.cpp.

References DATA_PTR, Phase::getMoleFractions(), Phase::m_kk, and ThermoPhase::xMol_Ref.

Referenced by ThermoPhase::initThermoXML().

void getReferenceComposition ( doublereal *const  x) const
virtualinherited

Gets the reference composition.

The reference mole fraction is a safe mole fraction.

Parameters
xMole fraction vector containing the reference composition.

Definition at line 1013 of file ThermoPhase.cpp.

References Phase::m_kk, and ThermoPhase::xMol_Ref.

doublereal enthalpy_mass ( ) const
inlineinherited
doublereal intEnergy_mass ( ) const
inlineinherited
doublereal entropy_mass ( ) const
inlineinherited
doublereal gibbs_mass ( ) const
inlineinherited
doublereal cp_mass ( ) const
inlineinherited
doublereal cv_mass ( ) const
inlineinherited
doublereal _RT ( ) const
inlineinherited
void setState_TP ( doublereal  t,
doublereal  p 
)
inherited
virtual void setToEquilState ( const doublereal *  lambda_RT)
inlinevirtualinherited

This method is used by the ChemEquil equilibrium solver.

It sets the state such that the chemical potentials satisfy

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

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

Parameters
lambda_RTInput vector of dimensionless element potentials The length is equal to nElements().

Reimplemented in HMWSoln, DebyeHuckel, IdealSolidSolnPhase, IdealGasPhase, IdealMolalSoln, MolalityVPSSTP, RedlichKwongMFTP, IdealSolnGasVPSS, and ConstDensityThermo.

Definition at line 1193 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by ChemEquil::setToEquilState().

void setElementPotentials ( const vector_fp lambda)
inherited

Stores the element potentials in the ThermoPhase object.

Called by function 'equilibrate' in ChemEquil.h to transfer the element potentials to this object after every successful equilibration routine. The element potentials are stored in their dimensionless forms, calculated by dividing by RT.

Parameters
lambdaInput vector containing the element potentials. Length = nElements. Units are Joules/kmol.

Definition at line 1106 of file ThermoPhase.cpp.

References Cantera::GasConstant, ThermoPhase::m_hasElementPotentials, ThermoPhase::m_lambdaRRT, Phase::nElements(), and Phase::temperature().

Referenced by Cantera::equilibrate(), ChemEquil::equilibrate(), and Cantera::vcs_equilibrate().

bool getElementPotentials ( doublereal *  lambda) const
inherited

Returns the element potentials stored in the ThermoPhase object.

Returns the stored element potentials. The element potentials are retrieved from their stored dimensionless forms by multiplying by RT.

Parameters
lambdaOutput vector containing the element potentials. Length = nElements. Units are Joules/kmol.
Returns
bool indicating whether there are any valid stored element potentials. The calling routine should check this bool. In the case that there aren't any, lambda is not touched.

Definition at line 1129 of file ThermoPhase.cpp.

References Cantera::GasConstant, ThermoPhase::m_hasElementPotentials, ThermoPhase::m_lambdaRRT, Phase::nElements(), and Phase::temperature().

Referenced by ChemEquil::equilibrate().

virtual doublereal critTemperature ( ) const
inlinevirtualinherited
virtual doublereal critPressure ( ) const
inlinevirtualinherited

Critical pressure (Pa).

Reimplemented in HMWSoln, IdealMolalSoln, RedlichKwongMFTP, PureFluidPhase, and WaterSSTP.

Definition at line 1242 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MixtureFugacityTP::calculatePsat(), and MixtureFugacityTP::psatEst().

virtual doublereal critDensity ( ) const
inlinevirtualinherited

Critical density (kg/m3).

Reimplemented in HMWSoln, IdealMolalSoln, RedlichKwongMFTP, PureFluidPhase, and WaterSSTP.

Definition at line 1248 of file ThermoPhase.h.

References ThermoPhase::err().

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

void saveSpeciesData ( const size_t  k,
const XML_Node *const  data 
)
inherited

Store a reference pointer to the XML tree containing the species data for this phase.

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 is used to access data needed to construct transport manager later.

Parameters
kSpecies index
dataPointer to the XML_Node data containing information about the species in the phase.

Definition at line 1050 of file ThermoPhase.cpp.

References ThermoPhase::m_speciesData.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().

const std::vector< const XML_Node * > & speciesData ( ) const
inherited

Return a pointer to the vector of XML nodes containing the species data for this phase.

Definition at line 1060 of file ThermoPhase.cpp.

References Phase::m_kk, and ThermoPhase::m_speciesData.

Referenced by MineralEQ3::initThermoXML(), DebyeHuckel::initThermoXML(), TransportFactory::initTransport(), LatticeSolidPhase::installSlavePhases(), and TransportFactory::setupLiquidTransport().

void setSpeciesThermo ( SpeciesThermo spthermo)
inherited

Install a species thermodynamic property manager.

The species thermodynamic property manager computes properties of the pure species for use in constructing solution properties. It is meant for internal use, and some classes derived from ThermoPhase may not use any species thermodynamic property manager. This method is called by function importPhase() in importCTML.cpp.

Parameters
spthermoinput pointer to the species thermodynamic property manager.

Definition at line 886 of file ThermoPhase.cpp.

References ThermoPhase::m_spthermo.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), Cantera::importPhase(), LatticeSolidPhase::installSlavePhases(), and VPSSMgrFactory::newVPSSMgr().

SpeciesThermo & speciesThermo ( int  k = -1)
virtualinherited

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

Parameters
kSpeices id. The default is -1, meaning return the default

Reimplemented in LatticeSolidPhase.

Definition at line 904 of file ThermoPhase.cpp.

References ThermoPhase::m_spthermo.

Referenced by PDSS_ConstVol::constructPDSSXML(), PDSS_SSVol::constructPDSSXML(), PDSS_ConstVol::initThermo(), PDSS_IdealGas::initThermo(), PDSS_IonsFromNeutral::initThermo(), PDSS_SSVol::initThermo(), VPSSMgrFactory::newVPSSMgr(), and PDSS::PDSS().

void initThermoFile ( std::string  inputFile,
std::string  id 
)
virtualinherited

Initialization of a ThermoPhase object using an ctml file.

This routine is a precursor to initThermoXML(XML_Node*) routine, which does most of the work. Here we read extra information about the XML description of a phase. Regular information about elements and species and their reference state thermodynamic information have already been read at this point. For example, we do not need to call this function for ideal gas equations of state.

Parameters
inputFileXML file containing the description of the phase
idOptional parameter identifying the name of the phase. If none is given, the first XML phase element encountered will be used.

Definition at line 928 of file ThermoPhase.cpp.

References XML_Node::build(), XML_Node::copy(), Cantera::findInputFile(), Cantera::findXMLPhase(), ThermoPhase::initThermoXML(), and Phase::xml().

void installSlavePhases ( Cantera::XML_Node phaseNode)
virtualinherited

Add in species from Slave phases.

This hook is used for cSS_CONVENTION_SLAVE phases

Parameters
phaseNodeXML Element for the phase

Reimplemented in LatticeSolidPhase.

Definition at line 1045 of file ThermoPhase.cpp.

Referenced by Cantera::importPhase().

void setStateFromXML ( const XML_Node state)
virtualinherited

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

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

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

Reimplemented in MolalityVPSSTP, MixtureFugacityTP, and SurfPhase.

Definition at line 1072 of file ThermoPhase.cpp.

References ctml::getChildValue(), ctml::getFloat(), XML_Node::hasChild(), Phase::setDensity(), Phase::setMassFractionsByName(), Phase::setMoleFractionsByName(), ThermoPhase::setPressure(), and Phase::setTemperature().

Referenced by ThermoPhase::initThermoXML(), and MolalityVPSSTP::setStateFromXML().

virtual void getdlnActCoeffds ( const doublereal  dTds,
const doublereal *const  dXds,
doublereal *  dlnActCoeffds 
) const
inlinevirtualinherited

Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space.

Parameters
dTdsInput of temperature change along the path
dXdsInput vector of changes in mole fraction along the path. length = m_kk Along the path length it must be the case that the mole fractions sum to one.
dlnActCoeffdsOutput vector of the directional derivatives of the log Activity Coefficients along the path. length = m_kk units are 1/units(s). if s is a physical coordinate then the units are 1/m.

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

Definition at line 1511 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffds(), and LiquidTransport::update_Grad_lnAC().

virtual void getdlnActCoeffdlnX_diag ( doublereal *  dlnActCoeffdlnX_diag) const
inlinevirtualinherited

Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.

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 mole fraction variable that represents the standard state. This quantity is to be used in conjunction with derivatives of that mole fraction variable when the derivative of the chemical potential is taken.

units = dimensionless

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

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

Definition at line 1533 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag().

virtual void getdlnActCoeffdlnN_diag ( doublereal *  dlnActCoeffdlnN_diag) const
inlinevirtualinherited

Get the array of log species mole number 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 species mole number variable when the derivative of the chemical potential is taken.

units = dimensionless

Parameters
dlnActCoeffdlnN_diagOutput vector of derivatives of the log Activity Coefficients. length = m_kk

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

Definition at line 1554 of file ThermoPhase.h.

References ThermoPhase::err().

void getdlnActCoeffdlnN ( const size_t  ld,
doublereal *const  dlnActCoeffdlnN 
)
virtualinherited

Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.

Implementations should take the derivative of the logarithm of the activity coefficient with respect to a species log mole number (with all other species mole numbers held constant). The default treatment in the ThermoPhase object is to set this vector to zero.

units = 1 / kmol

dlnActCoeffdlnN[ ld * k + m] will contain the derivative of log act_coeff for the mth species with respect to the number of moles of the kth species.

\[ \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i} \]

Parameters
ldNumber of rows in the matrix
dlnActCoeffdlnNOutput vector of derivatives of the log Activity Coefficients. length = m_kk * m_kk

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

Definition at line 1158 of file ThermoPhase.cpp.

References Phase::m_kk.

Referenced by vcs_VolPhase::_updateLnActCoeffJac().

std::string report ( bool  show_thermo = true) const
virtualinherited
void reportCSV ( std::ofstream &  csvFile) const
virtualinherited
XML_Node & xml ( )
inherited
std::string id ( ) const
inherited
void setID ( std::string  id)
inherited

Set the string id for the phase.

Parameters
idString id of the phase

Definition at line 135 of file Phase.cpp.

References Phase::id(), and Phase::m_id.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().

std::string name ( ) const
inherited
void setName ( std::string  nm)
inherited

Sets the string name for the phase.

Parameters
nmString name of the phase

Definition at line 145 of file Phase.cpp.

References Phase::m_name.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().

string elementName ( size_t  m) const
inherited
size_t elementIndex ( std::string  name) const
inherited

Return the index of element named 'name'.

The index is an integer assigned to each element in the order it was added. Returns npos if the specified element is not found.

Parameters
nameName of the element

Definition at line 175 of file Phase.cpp.

References Phase::m_elementNames, Phase::m_mm, and Cantera::npos.

Referenced by Phase::addUniqueElementAfterFreeze(), MultiPhase::init(), WaterSSTP::initThermoXML(), LatticeSolidPhase::installSlavePhases(), Cantera::installSpecies(), Cantera::LookupGe(), and PDSS_HKFT::LookupGe().

const vector< string > & elementNames ( ) const
inherited

Return a read-only reference to the vector of element names.

Definition at line 185 of file Phase.cpp.

References Phase::m_elementNames.

Referenced by ChemEquil::equilibrate(), ChemEquil::estimateEP_Brinkley(), and IonsFromNeutralVPSSTP::initThermoXML().

doublereal atomicWeight ( size_t  m) const
inherited

Atomic weight of element m.

Parameters
mElement index

Definition at line 190 of file Phase.cpp.

References Phase::m_atomicWeights.

Referenced by ChemEquil::initialize(), and WaterSSTP::initThermoXML().

doublereal entropyElement298 ( size_t  m) const
inherited

Entropy of the element in its standard state at 298 K and 1 bar.

Parameters
mElement index

Definition at line 195 of file Phase.cpp.

References AssertThrowMsg, AssertTrace, ENTROPY298_UNKNOWN, Phase::m_entropy298, and Phase::m_mm.

Referenced by LatticeSolidPhase::installSlavePhases(), Cantera::LookupGe(), and PDSS_HKFT::LookupGe().

int atomicNumber ( size_t  m) const
inherited

Atomic number of element m.

Parameters
mElement index

Definition at line 209 of file Phase.cpp.

References Phase::m_atomicNumbers.

Referenced by MultiPhase::addPhase(), and LatticeSolidPhase::installSlavePhases().

int elementType ( size_t  m) const
inherited

Return the element constraint type Possible types include:

CT_ELEM_TYPE_TURNEDOFF -1 CT_ELEM_TYPE_ABSPOS 0 CT_ELEM_TYPE_ELECTRONCHARGE 1 CT_ELEM_TYPE_CHARGENEUTRALITY 2 CT_ELEM_TYPE_LATTICERATIO 3 CT_ELEM_TYPE_KINETICFROZEN 4 CT_ELEM_TYPE_SURFACECONSTRAINT 5 CT_ELEM_TYPE_OTHERCONSTRAINT 6

The default is CT_ELEM_TYPE_ABSPOS.

Parameters
mElement index
Returns
Returns the element type

Definition at line 214 of file Phase.cpp.

References Phase::m_elem_type.

Referenced by LatticeSolidPhase::installSlavePhases(), and vcs_VolPhase::transferElementsFM().

int changeElementType ( int  m,
int  elem_type 
)
inherited

Change the element type of the mth constraint Reassigns an element type.

Parameters
mElement index
elem_typeNew elem type to be assigned
Returns
Returns the old element type

Definition at line 219 of file Phase.cpp.

References Phase::m_elem_type.

const vector_fp & atomicWeights ( ) const
inherited

Return a read-only reference to the vector of atomic weights.

Definition at line 204 of file Phase.cpp.

References Phase::m_atomicWeights.

Referenced by LatticeSolidPhase::installSlavePhases().

size_t nElements ( ) const
inherited
void checkElementIndex ( size_t  m) const
inherited

Check that the specified element index is in range Throws an exception if m is greater than nElements()-1.

Definition at line 155 of file Phase.cpp.

References Phase::m_mm.

Referenced by Phase::elementName(), and Phase::nAtoms().

void checkElementArraySize ( size_t  mm) const
inherited

Check that an array size is at least nElements() Throws an exception if mm is less than nElements().

Used before calls which take an array pointer.

Definition at line 162 of file Phase.cpp.

References Phase::m_mm.

doublereal nAtoms ( size_t  k,
size_t  m 
) const
inherited
void getAtoms ( size_t  k,
double *  atomArray 
) const
inherited

Get a vector containing the atomic composition of species k.

Parameters
kspecies index
atomArrayvector containing the atomic number in the species. Length: m_mm

Definition at line 233 of file Phase.cpp.

References Phase::m_mm, and Phase::m_speciesComp.

Referenced by LatticeSolidPhase::installSlavePhases().

size_t speciesIndex ( std::string  name) const
inherited
string speciesName ( size_t  k) const
inherited

Name of the species with index k.

Parameters
kindex of the species

Definition at line 257 of file Phase.cpp.

References Phase::checkSpeciesIndex(), and Phase::m_speciesNames.

Referenced by StFlow::componentName(), ReactingSurf1D::componentName(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), MolalityVPSSTP::findCLMIndex(), TransportFactory::fitProperties(), AqueousTransport::getLiquidTransportData(), Phase::getMoleFractionsByName(), Cantera::importSolution(), MultiPhase::init(), ChemEquil::initialize(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), IdealMolalSoln::initThermoXML(), DebyeHuckel::initThermoXML(), FlowDevice::install(), LatticeSolidPhase::installSlavePhases(), Kinetics::kineticsSpeciesName(), solveProb::print_header(), HMWSoln::printCoeffs(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), vcs_MultiPhaseEquil::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), StFlow::save(), SurfPhase::setCoveragesByName(), ChemEquil::setInitialMoles(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), ThermoPhase::setState_TPX(), ThermoPhase::setState_TPY(), Inlet1D::showSolution(), ReactingSurf1D::showSolution(), Phase::speciesSPName(), and ChemEquil::update().

std::string speciesSPName ( int  k) const
inherited

Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem.

Parameters
kSpecies index within the phase
Returns
The "phaseName:speciesName" string

Definition at line 282 of file Phase.cpp.

References Phase::m_name, and Phase::speciesName().

const vector< string > & speciesNames ( ) const
inherited
size_t nSpecies ( ) const
inlineinherited

Returns the number of species in the phase.

Definition at line 252 of file Phase.h.

References Phase::m_kk.

Referenced by MultiPhase::addPhase(), InterfaceKinetics::applyButlerVolmerCorrection(), Kinetics::assignShallowPointers(), MultiPhase::calcElemAbundances(), Phase::chargeDensity(), MultiPhaseEquil::computeReactionSteps(), PDSS_IonsFromNeutral::constructPDSSXML(), RedlichKisterVPSSTP::cp_mole(), MargulesVPSSTP::cp_mole(), MixedSolventElectrolyte::cp_mole(), PhaseCombo_Interaction::cp_mole(), SolidTransport::electricalConductivity(), RedlichKisterVPSSTP::enthalpy_mole(), MargulesVPSSTP::enthalpy_mole(), MixedSolventElectrolyte::enthalpy_mole(), PhaseCombo_Interaction::enthalpy_mole(), RedlichKisterVPSSTP::entropy_mole(), MargulesVPSSTP::entropy_mole(), MixedSolventElectrolyte::entropy_mole(), PhaseCombo_Interaction::entropy_mole(), ChemEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_TP(), ChemEquil::estimateElementPotentials(), ThermoPhase::getActivities(), MetalPhase::getActivityConcentrations(), MetalPhase::getChemPotentials(), IonsFromNeutralVPSSTP::getdlnActCoeffds(), MetalPhase::getEnthalpy_RT(), MetalPhase::getEntropy_R(), AqueousKinetics::getEquilibriumConstants(), InterfaceKinetics::getEquilibriumConstants(), MultiTransport::getMassFluxes(), LTI_Pairwise_Interaction::getMatrixTransProp(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), SolidTransport::getMixDiffCoeffs(), LTI_MoleFracs::getMixTransProp(), LTI_MassFracs::getMixTransProp(), LTI_Log_MoleFracs::getMixTransProp(), LTI_Pairwise_Interaction::getMixTransProp(), LTI_StefanMaxwell_PPN::getMixTransProp(), LTI_MoleFracs_ExpT::getMixTransProp(), SolidTransport::getMobilities(), MultiTransport::getMolarFluxes(), Phase::getMoleFractionsByName(), MultiPhase::getMoles(), MetalPhase::getStandardChemPotentials(), ImplicitSurfChem::ImplicitSurfChem(), Cantera::importSolution(), LiquidTranInteraction::init(), MultiPhase::init(), AqueousKinetics::init(), GasKinetics::init(), InterfaceKinetics::init(), GasTransport::initGas(), ChemEquil::initialize(), DustyGasTransport::initialize(), PseudoBinaryVPSSTP::initLengths(), IdealSolnGasVPSS::initLengths(), MolarityIonicVPSSTP::initLengths(), GibbsExcessVPSSTP::initLengths(), VPStandardStateTP::initLengths(), IonsFromNeutralVPSSTP::initLengths(), MixtureFugacityTP::initLengths(), VPSSMgr::initLengths(), PhaseCombo_Interaction::initLengths(), RedlichKisterVPSSTP::initLengths(), MargulesVPSSTP::initLengths(), MixedSolventElectrolyte::initLengths(), MolalityVPSSTP::initLengths(), IdealMolalSoln::initLengths(), IdealSolidSolnPhase::initLengths(), DebyeHuckel::initLengths(), HMWSoln::initLengths(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), ConstDensityThermo::initThermo(), StoichSubstance::initThermo(), StoichSubstanceSSTP::initThermo(), LatticeSolidPhase::initThermo(), SingleSpeciesTP::initThermo(), LatticePhase::initThermo(), FlowDevice::install(), rxninfo::installReaction(), LatticeSolidPhase::installSlavePhases(), Kinetics::nTotalSpecies(), solveProb::print_header(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), vcs_MultiPhaseEquil::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), Phase::restoreState(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), Phase::saveState(), Kinetics::selectPhase(), ImplicitSurfChem::setConcSpecies(), SurfPhase::setCoveragesByName(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), MultiPhase::setMoles(), SolidTransport::setParameters(), MultiPhase::setPhaseMoleFractions(), vcs_VolPhase::setPtrThermoPhase(), ThermoPhase::setState_TPX(), ThermoPhase::setState_TPY(), Transport::setThermo(), ReactorBase::setThermoMgr(), TransportFactory::setupLiquidTransport(), TransportFactory::setupMM(), Inlet1D::showSolution(), solveSP::solveSP(), StFlow::StFlow(), vcs_VolPhase::transferElementsFM(), AqueousKinetics::updateKc(), InterfaceKinetics::updateKc(), ConstPressureReactor::updateState(), Reactor::updateState(), and MultiPhase::uploadMoleFractionsFromPhases().

void checkSpeciesIndex ( size_t  k) const
inherited

Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1.

Definition at line 268 of file Phase.cpp.

References Phase::m_kk.

Referenced by Phase::concentration(), Phase::massFraction(), Phase::molecularWeight(), Phase::moleFraction(), Phase::nAtoms(), and Phase::speciesName().

void checkSpeciesArraySize ( size_t  kk) const
inherited

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

Used before calls which take an array pointer.

Definition at line 275 of file Phase.cpp.

References Phase::m_kk.

void saveState ( vector_fp state) const
inherited

Save the current internal state of the phase Write to vector 'state' the current internal state.

Parameters
stateoutput vector. Will be resized to nSpecies() + 2.

Definition at line 288 of file Phase.cpp.

References Phase::nSpecies().

Referenced by ChemEquil::equilibrate(), ChemEquil::estimateEP_Brinkley(), TransportFactory::newTransport(), ReactorBase::setThermoMgr(), FlowReactor::updateState(), ConstPressureReactor::updateState(), and Reactor::updateState().

void saveState ( size_t  lenstate,
doublereal *  state 
) const
inherited

Write to array 'state' the current internal state.

Parameters
lenstatelength of the state array. Must be >= nSpecies()+2
stateoutput vector. Must be of length nSpecies() + 2 or greater.

Definition at line 293 of file Phase.cpp.

References Phase::density(), Phase::getMassFractions(), and Phase::temperature().

void restoreState ( const vector_fp state)
inherited

Restore a state saved on a previous call to saveState.

Parameters
stateState vector containing the previously saved state.

Definition at line 300 of file Phase.cpp.

Referenced by ChemEquil::equilibrate(), ChemEquil::estimateEP_Brinkley(), MultiTransport::getMassFluxes(), FlowReactor::initialize(), ConstPressureReactor::initialize(), Reactor::initialize(), and TransportFactory::newTransport().

void restoreState ( size_t  lenstate,
const doublereal *  state 
)
inherited

Restore the state of the phase from a previously saved state vector.

Parameters
lenstateLength of the state vector
stateVector of state conditions.

Definition at line 305 of file Phase.cpp.

References Phase::nSpecies(), Phase::setDensity(), Phase::setMassFractions_NoNorm(), and Phase::setTemperature().

void setMoleFractionsByName ( compositionMap xMap)
inherited

Set the species mole fractions by name.

@param xMap map from species names to mole fraction values.

Species not listed by name in xMap are set to zero.

Definition at line 362 of file Phase.cpp.

References Phase::nSpecies(), Phase::setMoleFractions(), and Phase::speciesName().

Referenced by Inlet1D::setMoleFractions(), OutletRes1D::setMoleFractions(), Phase::setMoleFractionsByName(), ThermoPhase::setState_TPX(), Phase::setState_TRX(), MixtureFugacityTP::setStateFromXML(), and ThermoPhase::setStateFromXML().

void setMoleFractionsByName ( const std::string &  x)
inherited

Set the mole fractions of a group of species by name.

Species which are not listed by name in the composition map are set to zero.

Parameters
xstring x in the form of a composition map

Definition at line 376 of file Phase.cpp.

References Phase::nSpecies(), Cantera::parseCompString(), Phase::setMoleFractionsByName(), and Phase::speciesName().

void setMassFractionsByName ( compositionMap yMap)
inherited

Set the species mass fractions by name.

@param yMap map from species names to mass fraction values.

Species not listed by name in yMap are set to zero.

Definition at line 416 of file Phase.cpp.

References Phase::nSpecies(), Phase::setMassFractions(), and Phase::speciesName().

Referenced by Phase::setMassFractionsByName(), ThermoPhase::setState_TPY(), Phase::setState_TRY(), MixtureFugacityTP::setStateFromXML(), and ThermoPhase::setStateFromXML().

void setMassFractionsByName ( const std::string &  x)
inherited

Set the species mass fractions by name.

Species not listed by name in x are set to zero.

Parameters
xString containing a composition map

Definition at line 430 of file Phase.cpp.

References Phase::nSpecies(), Cantera::parseCompString(), Phase::setMassFractionsByName(), and Phase::speciesName().

void setState_TRX ( doublereal  t,
doublereal  dens,
const doublereal *  x 
)
inherited

Set the internally stored temperature (K), density, and mole fractions.

Parameters
tTemperature in kelvin
densDensity (kg/m^3)
xvector of species mole fractions, length m_kk

Definition at line 441 of file Phase.cpp.

References Phase::setDensity(), Phase::setMoleFractions(), and Phase::setTemperature().

void setState_TRX ( doublereal  t,
doublereal  dens,
compositionMap x 
)
inherited

Set the internally stored temperature (K), density, and mole fractions.

Parameters
tTemperature in kelvin
densDensity (kg/m^3)
xComposition Map containing the mole fractions. Species not included in the map are assumed to have a zero mole fraction.

Definition at line 455 of file Phase.cpp.

References Phase::setDensity(), Phase::setMoleFractionsByName(), and Phase::setTemperature().

void setState_TRY ( doublereal  t,
doublereal  dens,
const doublereal *  y 
)
inherited

Set the internally stored temperature (K), density, and mass fractions.

Parameters
tTemperature in kelvin
densDensity (kg/m^3)
yvector of species mass fractions, length m_kk

Definition at line 462 of file Phase.cpp.

References Phase::setDensity(), Phase::setMassFractions(), and Phase::setTemperature().

void setState_TRY ( doublereal  t,
doublereal  dens,
compositionMap y 
)
inherited

Set the internally stored temperature (K), density, and mass fractions.

Parameters
tTemperature in kelvin
densDensity (kg/m^3)
yComposition Map containing the mass fractions. Species not included in the map are assumed to have a zero mass fraction.

Definition at line 469 of file Phase.cpp.

References Phase::setDensity(), Phase::setMassFractionsByName(), and Phase::setTemperature().

void setState_TNX ( doublereal  t,
doublereal  n,
const doublereal *  x 
)
inherited

Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions.

Parameters
tTemperature in kelvin
nmolar density (kmol/m^3)
xvector of species mole fractions, length m_kk

Definition at line 448 of file Phase.cpp.

References Phase::setMolarDensity(), Phase::setMoleFractions(), and Phase::setTemperature().

void setState_TR ( doublereal  t,
doublereal  rho 
)
inherited

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

Parameters
tTemperature in kelvin
rhoDensity (kg/m^3)

Definition at line 476 of file Phase.cpp.

References Phase::setDensity(), and Phase::setTemperature().

Referenced by PureFluidPhase::setState_HP(), PureFluidPhase::setState_SP(), PureFluidPhase::setState_SV(), PDSS_IonsFromNeutral::setState_TR(), and PureFluidPhase::setState_UV().

void setState_TX ( doublereal  t,
doublereal *  x 
)
inherited

Set the internally stored temperature (K) and mole fractions.

Parameters
tTemperature in kelvin
xvector of species mole fractions, length m_kk

Definition at line 482 of file Phase.cpp.

References Phase::setMoleFractions(), and Phase::setTemperature().

void setState_TY ( doublereal  t,
doublereal *  y 
)
inherited

Set the internally stored temperature (K) and mass fractions.

Parameters
tTemperature in kelvin
yvector of species mass fractions, length m_kk

Definition at line 488 of file Phase.cpp.

References Phase::setMassFractions(), and Phase::setTemperature().

void setState_RX ( doublereal  rho,
doublereal *  x 
)
inherited

Set the density (kg/m^3) and mole fractions.

Parameters
rhoDensity (kg/m^3)
xvector of species mole fractions, length m_kk

Definition at line 494 of file Phase.cpp.

References Phase::setDensity(), and Phase::setMoleFractions().

void setState_RY ( doublereal  rho,
doublereal *  y 
)
inherited

Set the density (kg/m^3) and mass fractions.

Parameters
rhoDensity (kg/m^3)
yvector of species mass fractions, length m_kk

Definition at line 500 of file Phase.cpp.

References Phase::setDensity(), and Phase::setMassFractions().

doublereal molecularWeight ( size_t  k) const
inherited
doublereal molarMass ( size_t  k) const
inlineinherited

Return the Molar mass of species k Alternate name for molecular weight.

@param k  index for species
@return   Return the molar mass of species k kg/kmol.
Deprecated:
use molecularWeight instead

Definition at line 388 of file Phase.h.

References Phase::molecularWeight().

void getMolecularWeights ( vector_fp weights) const
inherited

Copy the vector of molecular weights into vector weights.

Parameters
weightsOutput vector of molecular weights (kg/kmol)

Definition at line 512 of file Phase.cpp.

References Phase::molecularWeights().

void getMolecularWeights ( int  iwt,
doublereal *  weights 
) const
inherited

Copy the vector of molecular weights into array weights.

@param iwt      Unused.
@param weights  Output array of molecular weights (kg/kmol)
Deprecated:

Definition at line 521 of file Phase.cpp.

References Phase::molecularWeights().

void getMolecularWeights ( doublereal *  weights) const
inherited

Copy the vector of molecular weights into array weights.

Parameters
weightsOutput array of molecular weights (kg/kmol)

Definition at line 527 of file Phase.cpp.

References Phase::molecularWeights().

const vector_fp & molecularWeights ( ) const
inherited
doublereal size ( size_t  k) const
inlineinherited
void getMoleFractionsByName ( compositionMap x) const
inherited

Get the mole fractions by name.

Parameters
[out]xcomposition map containing the species mole fractions.

Definition at line 538 of file Phase.cpp.

References Phase::moleFraction(), Phase::nSpecies(), and Phase::speciesName().

doublereal moleFraction ( size_t  k) const
inherited

Return the mole fraction of a single species.

Parameters
kspecies index
Returns
Mole fraction of the species

Definition at line 552 of file Phase.cpp.

References Phase::checkSpeciesIndex(), Phase::m_mmw, and Phase::m_ym.

Referenced by Phase::chargeDensity(), SolidTransport::electricalConductivity(), ChemEquil::equilibrate(), IdealMolalSoln::getActivities(), DebyeHuckel::getActivities(), HMWSoln::getActivities(), MolalityVPSSTP::getActivityCoefficients(), IdealSolnGasVPSS::getActivityConcentrations(), RedlichKwongMFTP::getActivityConcentrations(), ConstDensityThermo::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), IdealMolalSoln::getChemPotentials(), IdealGasPhase::getChemPotentials(), LatticePhase::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), IdealMolalSoln::getMolalityActivityCoefficients(), Phase::getMoleFractionsByName(), IdealSolnGasVPSS::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarEntropies(), IdealMolalSoln::getPartialMolarEntropies(), IdealSolidSolnPhase::getPartialMolarEntropies(), LatticePhase::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), Phase::moleFraction(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), DebyeHuckel::s_update_lnMolalityActCoeff(), HMWSoln::s_update_lnMolalityActCoeff(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), and ChemEquil::setInitialMoles().

doublereal moleFraction ( std::string  name) const
inherited

Return the mole fraction of a single species.

Parameters
nameString name of the species
Returns
Mole fraction of the species

Definition at line 558 of file Phase.cpp.

References Phase::moleFraction(), Cantera::npos, and Phase::speciesIndex().

doublereal massFraction ( size_t  k) const
inherited

Return the mass fraction of a single species.

Parameters
kspecies index
Returns
Mass fraction of the species

Definition at line 573 of file Phase.cpp.

References Phase::checkSpeciesIndex(), and Phase::m_y.

doublereal massFraction ( std::string  name) const
inherited

Return the mass fraction of a single species.

Parameters
nameString name of the species
Returns
Mass Fraction of the species

Definition at line 579 of file Phase.cpp.

References Phase::massFractions(), Cantera::npos, and Phase::speciesIndex().

void getMoleFractions ( doublereal *const  x) const
inherited

Get the species mole fraction vector.

Parameters
xOn return, x contains the mole fractions. Must have a length greater than or equal to the number of species.

Definition at line 547 of file Phase.cpp.

References Phase::m_mmw, Phase::m_ym, and Cantera::scale().

Referenced by IdealMolalSoln::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), IonsFromNeutralVPSSTP::calcIonMoleFractions(), MolalityVPSSTP::calcMolalities(), HMWSoln::calcMolalitiesCropped(), IdealMolalSoln::enthalpy_mole(), HMWSoln::enthalpy_mole(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), GibbsExcessVPSSTP::getActivities(), LatticePhase::getActivityConcentrations(), MultiTransport::getMassFluxes(), LTI_Pairwise_Interaction::getMatrixTransProp(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), LTI_MoleFracs::getMixTransProp(), LTI_Log_MoleFracs::getMixTransProp(), LTI_Pairwise_Interaction::getMixTransProp(), LTI_StefanMaxwell_PPN::getMixTransProp(), LTI_MoleFracs_ExpT::getMixTransProp(), LatticeSolidPhase::getMoleFractions(), DustyGasTransport::initialize(), GibbsExcessVPSSTP::initThermo(), HMWSoln::printCoeffs(), HMWSoln::relative_molal_enthalpy(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), MixtureFugacityTP::setConcentrations(), GibbsExcessVPSSTP::setConcentrations(), MixtureFugacityTP::setMassFractions(), GibbsExcessVPSSTP::setMassFractions(), MixtureFugacityTP::setMassFractions_NoNorm(), GibbsExcessVPSSTP::setMassFractions_NoNorm(), MolalityVPSSTP::setMolalitiesByName(), MixtureFugacityTP::setMoleFractions(), GibbsExcessVPSSTP::setMoleFractions(), MixtureFugacityTP::setMoleFractions_NoNorm(), GibbsExcessVPSSTP::setMoleFractions_NoNorm(), MultiPhase::setMoles(), vcs_VolPhase::setPtrThermoPhase(), ThermoPhase::setReferenceComposition(), MixtureFugacityTP::setState_TP(), MixtureFugacityTP::setState_TR(), AqueousTransport::stefan_maxwell_solve(), ChemEquil::update(), MixTransport::update_C(), MultiTransport::update_C(), AqueousTransport::update_C(), SimpleTransport::update_C(), LiquidTransport::update_C(), solveSP::updateMFKinSpecies(), DustyGasTransport::updateTransport_C(), and MultiPhase::uploadMoleFractionsFromPhases().

void setMoleFractions ( const doublereal *const  x)
virtualinherited

Set the mole fractions to the specified values There is no restriction on the sum of the mole fraction vector.

Internally, the Phase object will normalize this vector before storing its contents.

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

Reimplemented in IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, LatticePhase, MixtureFugacityTP, IdealSolidSolnPhase, LatticeSolidPhase, and RedlichKwongMFTP.

Definition at line 317 of file Phase.cpp.

References Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, Phase::m_ym, ckr::max(), and Phase::stateMFChangeCalc().

Referenced by ChemEquil::calcEmoles(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), PureFluidPhase::initThermo(), SingleSpeciesTP::initThermo(), WaterSSTP::initThermoXML(), IonsFromNeutralVPSSTP::setConcentrations(), IonsFromNeutralVPSSTP::setMassFractions(), IonsFromNeutralVPSSTP::setMassFractions_NoNorm(), MolalityVPSSTP::setMolalities(), MolalityVPSSTP::setMolalitiesByName(), Inlet1D::setMoleFractions(), OutletRes1D::setMoleFractions(), LatticeSolidPhase::setMoleFractions(), IdealSolidSolnPhase::setMoleFractions(), MixtureFugacityTP::setMoleFractions(), LatticePhase::setMoleFractions(), GibbsExcessVPSSTP::setMoleFractions(), IonsFromNeutralVPSSTP::setMoleFractions(), IdealSolidSolnPhase::setMoleFractions_NoNorm(), LatticePhase::setMoleFractions_NoNorm(), Phase::setMoleFractionsByName(), ThermoPhase::setState_PX(), Phase::setState_RX(), Phase::setState_TNX(), ThermoPhase::setState_TPX(), Phase::setState_TRX(), and Phase::setState_TX().

void setMoleFractions_NoNorm ( const doublereal *const  x)
virtualinherited

Set the mole fractions to the specified values without normalizing.

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

Parameters
xInput vector of mole fractions. Length is m_kk.

Reimplemented in IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, LatticePhase, MixtureFugacityTP, IdealSolidSolnPhase, and RedlichKwongMFTP.

Definition at line 350 of file Phase.cpp.

References Cantera::dot(), Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, Phase::m_ym, and Phase::stateMFChangeCalc().

Referenced by MixtureFugacityTP::setMoleFractions_NoNorm(), GibbsExcessVPSSTP::setMoleFractions_NoNorm(), and IonsFromNeutralVPSSTP::setMoleFractions_NoNorm().

void getMassFractions ( doublereal *const  y) const
inherited
const doublereal* massFractions ( ) const
inlineinherited
void setMassFractions ( const doublereal *const  y)
virtualinherited
void setMassFractions_NoNorm ( const doublereal *const  y)
virtualinherited

Set the mass fractions to the specified values without normalizing.

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

Parameters
yInput vector of mass fractions. Length is m_kk.

Reimplemented in IonsFromNeutralVPSSTP, LatticePhase, GibbsExcessVPSSTP, MixtureFugacityTP, LatticeSolidPhase, IdealSolidSolnPhase, and RedlichKwongMFTP.

Definition at line 403 of file Phase.cpp.

References Phase::m_kk, Phase::m_mmw, Phase::m_rmolwts, Phase::m_y, Phase::m_ym, and Phase::stateMFChangeCalc().

Referenced by Phase::restoreState(), StFlow::setGas(), StFlow::setGasAtMidpoint(), IdealSolidSolnPhase::setMassFractions_NoNorm(), MixtureFugacityTP::setMassFractions_NoNorm(), GibbsExcessVPSSTP::setMassFractions_NoNorm(), and LatticePhase::setMassFractions_NoNorm().

void getConcentrations ( doublereal *const  c) const
inherited

Get the species concentrations (kmol/m^3).

@param[out] c Array of species concentrations Length must be

greater than or equal to the number of species.

Definition at line 600 of file Phase.cpp.

References Phase::m_dens, Phase::m_ym, and Cantera::scale().

Referenced by ConstDensityThermo::getActivityConcentrations(), IdealSolnGasVPSS::getActivityConcentrations(), SurfPhase::getActivityConcentrations(), IdealGasPhase::getActivityConcentrations(), SurfPhase::getCoverages(), solveSP::solveSurfProb(), SimpleTransport::update_C(), and LiquidTransport::update_C().

doublereal concentration ( const size_t  k) const
inherited

Concentration of species k.

If k is outside the valid range, an exception will be thrown.

Parameters
kIndex of species

Definition at line 594 of file Phase.cpp.

References Phase::checkSpeciesIndex(), Phase::m_dens, Phase::m_rmolwts, and Phase::m_y.

void setConcentrations ( const doublereal *const  conc)
virtualinherited

Set the concentrations to the specified values within the phase.

We set the concentrations here and therefore we set the overall density of the phase. We hold the temperature constant during this operation. Therefore, we have possibly changed the pressure of the phase by calling this routine.

Parameters
[in]concArray of concentrations in dimensional units. For bulk 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 numberof species in the phase.

Reimplemented in IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, LatticePhase, MixtureFugacityTP, LatticeSolidPhase, IdealSolidSolnPhase, and RedlichKwongMFTP.

Definition at line 605 of file Phase.cpp.

References Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, Phase::m_ym, ckr::max(), Phase::setDensity(), and Phase::stateMFChangeCalc().

Referenced by IdealSolidSolnPhase::setConcentrations(), MixtureFugacityTP::setConcentrations(), LatticePhase::setConcentrations(), GibbsExcessVPSSTP::setConcentrations(), ImplicitSurfChem::setConcSpecies(), SurfPhase::setCoverages(), and SurfPhase::setCoveragesNoNorm().

const doublereal * moleFractdivMMW ( ) const
inherited

Returns a const pointer to the start of the moleFraction/MW array.

This array is the array of mole fractions, each divided by the mean molecular weight.

Definition at line 568 of file Phase.cpp.

References Phase::m_ym.

Referenced by IdealSolnGasVPSS::calcDensity(), RedlichKwongMFTP::calcDensity(), IdealSolidSolnPhase::calcDensity(), and IdealSolidSolnPhase::getActivityConcentrations().

doublereal charge ( size_t  k) const
inherited

Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge.

Parameters
kspecies index

Definition at line 642 of file Phase.cpp.

References Phase::m_speciesCharge.

Referenced by InterfaceKinetics::applyButlerVolmerCorrection(), HMWSoln::calcMolalitiesCropped(), Phase::chargeDensity(), PDSS_HKFT::constructPDSSXML(), SolidTransport::electricalConductivity(), PureFluidPhase::getElectrochemPotentials(), PseudoBinaryVPSSTP::getElectrochemPotentials(), MolarityIonicVPSSTP::getElectrochemPotentials(), GibbsExcessVPSSTP::getElectrochemPotentials(), RedlichKisterVPSSTP::getElectrochemPotentials(), MargulesVPSSTP::getElectrochemPotentials(), ThermoPhase::getElectrochemPotentials(), MixedSolventElectrolyte::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), PhaseCombo_Interaction::getElectrochemPotentials(), InterfaceKinetics::getEquilibriumConstants(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), PDSS_HKFT::initThermo(), IonsFromNeutralVPSSTP::initThermoXML(), DebyeHuckel::initThermoXML(), LatticeSolidPhase::installSlavePhases(), HMWSoln::printCoeffs(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), HMWSoln::relative_molal_enthalpy(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), MolalityVPSSTP::setMolalitiesByName(), vcs_VolPhase::transferElementsFM(), and InterfaceKinetics::updateKc().

doublereal chargeDensity ( ) const
inherited

Charge density [C/m^3].

Definition at line 647 of file Phase.cpp.

References Phase::charge(), Phase::moleFraction(), and Phase::nSpecies().

size_t nDim ( ) const
inlineinherited
void setNDim ( size_t  ndim)
inlineinherited

Set the number of spatial dimensions (1, 2, or 3).

The number of spatial dimensions is used for vector involving directions.

Parameters
ndimInput number of dimensions.

Definition at line 530 of file Phase.h.

References Phase::m_ndim.

Referenced by EdgePhase::EdgePhase(), FixedChemPotSSTP::FixedChemPotSSTP(), Cantera::importPhase(), EdgePhase::operator=(), and SurfPhase::SurfPhase().

doublereal temperature ( ) const
inlineinherited

Temperature (K).

Returns
The temperature of the phase

Definition at line 539 of file Phase.h.

References Phase::m_temp.

Referenced by ThermoPhase::_RT(), InterfaceKinetics::_update_rates_T(), MixtureFugacityTP::_updateReferenceStateThermo(), VPStandardStateTP::_updateStandardStateThermo(), ConstDensityThermo::_updateThermo(), SurfPhase::_updateThermo(), LatticeSolidPhase::_updateThermo(), SingleSpeciesTP::_updateThermo(), IdealGasPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), DebyeHuckel::A_Debye_TP(), HMWSoln::A_Debye_TP(), MultiPhase::addPhase(), HMWSoln::ADebye_J(), HMWSoln::ADebye_L(), HMWSoln::ADebye_V(), InterfaceKinetics::applyButlerVolmerCorrection(), InterfaceKinetics::applyExchangeCurrentDensityFormulation(), IdealSolnGasVPSS::calcDensity(), MixtureFugacityTP::calculatePsat(), RedlichKwongMFTP::cp_mole(), SingleSpeciesTP::cv_mole(), HMWSoln::cv_mole(), DebyeHuckel::d2A_DebyedT2_TP(), HMWSoln::d2A_DebyedT2_TP(), DebyeHuckel::dA_DebyedP_TP(), HMWSoln::dA_DebyedP_TP(), DebyeHuckel::dA_DebyedT_TP(), HMWSoln::dA_DebyedT_TP(), WaterSSTP::dthermalExpansionCoeffdT(), IdealSolnGasVPSS::enthalpy_mole(), ConstDensityThermo::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), LatticePhase::enthalpy_mole(), IdealGasPhase::enthalpy_mole(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), FixedChemPotSSTP::FixedChemPotSSTP(), RedlichKwongMFTP::getActivityCoefficients(), ConstDensityThermo::getChemPotentials(), SurfPhase::getChemPotentials(), MolarityIonicVPSSTP::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), IdealMolalSoln::getChemPotentials(), IdealGasPhase::getChemPotentials(), LatticePhase::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), StoichSubstance::getChemPotentials_RT(), SingleSpeciesTP::getChemPotentials_RT(), IdealSolidSolnPhase::getChemPotentials_RT(), WaterSSTP::getCp_R_ref(), AqueousKinetics::getDeltaSSEnthalpy(), GasKinetics::getDeltaSSEnthalpy(), InterfaceKinetics::getDeltaSSEnthalpy(), PhaseCombo_Interaction::getdlnActCoeffds(), MargulesVPSSTP::getdlnActCoeffds(), MixedSolventElectrolyte::getdlnActCoeffds(), ThermoPhase::getElementPotentials(), WaterSSTP::getEnthalpy_RT(), StoichSubstance::getEnthalpy_RT(), StoichSubstanceSSTP::getEnthalpy_RT(), MineralEQ3::getEnthalpy_RT(), SurfPhase::getEnthalpy_RT(), IdealSolidSolnPhase::getEnthalpy_RT(), LatticePhase::getEnthalpy_RT(), WaterSSTP::getEnthalpy_RT_ref(), PureFluidPhase::getEnthalpy_RT_ref(), WaterSSTP::getEntropy_R_ref(), PureFluidPhase::getEntropy_R_ref(), AqueousKinetics::getEquilibriumConstants(), GasKinetics::getEquilibriumConstants(), InterfaceKinetics::getEquilibriumConstants(), StoichSubstance::getGibbs_ref(), PureFluidPhase::getGibbs_ref(), SingleSpeciesTP::getGibbs_ref(), LatticeSolidPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_ref(), LatticePhase::getGibbs_ref(), WaterSSTP::getGibbs_RT(), StoichSubstance::getGibbs_RT(), SurfPhase::getGibbs_RT(), WaterSSTP::getGibbs_RT_ref(), PureFluidPhase::getGibbs_RT_ref(), StoichSubstanceSSTP::getIntEnergy_RT(), MineralEQ3::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT(), StoichSubstanceSSTP::getIntEnergy_RT_ref(), MineralEQ3::getIntEnergy_RT_ref(), MetalSHEelectrons::getIntEnergy_RT_ref(), IdealSolidSolnPhase::getIntEnergy_RT_ref(), LTI_Pairwise_Interaction::getMatrixTransProp(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), SolidTransport::getMixDiffCoeffs(), LTI_MoleFracs::getMixTransProp(), LTI_MassFracs::getMixTransProp(), LTI_Log_MoleFracs::getMixTransProp(), LTI_MoleFracs_ExpT::getMixTransProp(), SolidTransport::getMobilities(), MolarityIonicVPSSTP::getPartialMolarCp(), RedlichKisterVPSSTP::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarCp(), MixedSolventElectrolyte::getPartialMolarCp(), PhaseCombo_Interaction::getPartialMolarCp(), DebyeHuckel::getPartialMolarCp(), HMWSoln::getPartialMolarCp(), SurfPhase::getPartialMolarEnthalpies(), IdealSolnGasVPSS::getPartialMolarEnthalpies(), MolarityIonicVPSSTP::getPartialMolarEnthalpies(), SingleSpeciesTP::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKisterVPSSTP::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), MixedSolventElectrolyte::getPartialMolarEnthalpies(), PhaseCombo_Interaction::getPartialMolarEnthalpies(), IdealGasPhase::getPartialMolarEnthalpies(), IdealSolidSolnPhase::getPartialMolarEnthalpies(), LatticePhase::getPartialMolarEnthalpies(), DebyeHuckel::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEnthalpies(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarIntEnergies(), SingleSpeciesTP::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarIntEnergies(), IdealGasPhase::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarVolumes(), MargulesVPSSTP::getPartialMolarVolumes(), MixedSolventElectrolyte::getPartialMolarVolumes(), PhaseCombo_Interaction::getPartialMolarVolumes(), DebyeHuckel::getPartialMolarVolumes(), HMWSoln::getPartialMolarVolumes(), SingleSpeciesTP::getPureGibbs(), LatticePhase::getPureGibbs(), LTPspecies_Arrhenius::getSpeciesTransProp(), LTPspecies_Poly::getSpeciesTransProp(), LTPspecies_ExpT::getSpeciesTransProp(), WaterSSTP::getStandardChemPotentials(), StoichSubstanceSSTP::getStandardChemPotentials(), MineralEQ3::getStandardChemPotentials(), MetalSHEelectrons::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), WaterSSTP::getStandardVolumes_ref(), IdealSolnGasVPSS::gibbs_mole(), ConstDensityThermo::gibbs_mole(), StoichSubstance::gibbs_mole(), RedlichKwongMFTP::gibbs_mole(), IdealSolidSolnPhase::gibbs_mole(), ThermoPhase::gibbs_mole(), LatticePhase::gibbs_mole(), IdealGasPhase::gibbs_mole(), RedlichKwongMFTP::hresid(), ConstDensityThermo::intEnergy_mole(), StoichSubstance::intEnergy_mole(), IdealSolidSolnPhase::intEnergy_mole(), LatticePhase::intEnergy_mole(), IdealGasPhase::intEnergy_mole(), IdealGasPhase::logStandardConc(), MixtureFugacityTP::phaseState(), RedlichKwongMFTP::pressure(), IdealGasPhase::pressure(), MixTransport::pressure_ig(), RedlichKwongMFTP::pressureDerivatives(), HMWSoln::relative_enthalpy(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnX_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnX_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), MixedSolventElectrolyte::s_update_dlnActCoeff_dT(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dX_(), PhaseCombo_Interaction::s_update_lnActCoeff(), RedlichKisterVPSSTP::s_update_lnActCoeff(), MargulesVPSSTP::s_update_lnActCoeff(), MixedSolventElectrolyte::s_update_lnActCoeff(), HMWSoln::s_updatePitzer_CoeffWRTemp(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), WaterSSTP::satPressure(), HMWSoln::satPressure(), Phase::saveState(), WaterSSTP::setDensity(), ThermoPhase::setElementPotentials(), ChemEquil::setInitialMoles(), PureFluidPhase::setPressure(), WaterSSTP::setPressure(), GibbsExcessVPSSTP::setPressure(), IdealMolalSoln::setPressure(), VPStandardStateTP::setPressure(), MixtureFugacityTP::setPressure(), IdealGasPhase::setPressure(), IonsFromNeutralVPSSTP::setPressure(), DebyeHuckel::setPressure(), HMWSoln::setPressure(), vcs_VolPhase::setPtrThermoPhase(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), SingleSpeciesTP::setState_UV(), MixtureFugacityTP::setStateFromXML(), MixtureFugacityTP::setTemperature(), PureFluidPhase::setTPXState(), ImplicitSurfChem::solvePseudoSteadyStateProblem(), RedlichKwongMFTP::sresid(), IdealSolnGasVPSS::standardConcentration(), IdealGasPhase::standardConcentration(), AqueousTransport::stefan_maxwell_solve(), LiquidTransport::stefan_maxwell_solve(), SolidTransport::thermalConductivity(), MetalSHEelectrons::thermalExpansionCoeff(), IdealGasPhase::thermalExpansionCoeff(), ChemEquil::update(), MixTransport::update_T(), MultiTransport::update_T(), AqueousTransport::update_T(), SimpleTransport::update_T(), LiquidTransport::update_T(), RedlichKwongMFTP::updateAB(), AqueousKinetics::updateKc(), GasKinetics::updateKc(), InterfaceKinetics::updateKc(), VPStandardStateTP::updateStandardStateThermo(), Reactor::updateState(), MultiTransport::updateThermal_T(), DustyGasTransport::updateTransport_T(), and WaterSSTP::vaporFraction().

virtual doublereal density ( ) const
inlinevirtualinherited

Density (kg/m^3).

Returns
The density of the phase

Reimplemented in HMWSoln.

Definition at line 545 of file Phase.h.

References Phase::m_dens.

Referenced by MixtureFugacityTP::calculatePsat(), SingleSpeciesTP::cv_mole(), HMWSoln::density(), WaterSSTP::dthermalExpansionCoeffdT(), WaterSSTP::getCp_R_ref(), WaterSSTP::getEnthalpy_RT_ref(), WaterSSTP::getEntropy_R_ref(), WaterSSTP::getGibbs_RT_ref(), MultiTransport::getMassFluxes(), ConstDensityThermo::getParameters(), StoichSubstance::getParameters(), StoichSubstanceSSTP::getParameters(), MetalSHEelectrons::getParameters(), MineralEQ3::getParameters(), SingleSpeciesTP::getPartialMolarVolumes(), MultiTransport::getSpeciesFluxes(), SimpleTransport::getSpeciesVdiff(), SimpleTransport::getSpeciesVdiffES(), SingleSpeciesTP::getStandardVolumes(), WaterSSTP::getStandardVolumes_ref(), RedlichKwongMFTP::hresid(), Phase::molarDensity(), MixtureFugacityTP::phaseState(), RedlichKwongMFTP::pressure(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), WaterSSTP::satPressure(), Phase::saveState(), IdealMolalSoln::setDensity(), IdealSolidSolnPhase::setDensity(), Phase::setDensity(), DebyeHuckel::setDensity(), WaterSSTP::setPressure(), MixtureFugacityTP::setState_TP(), IonsFromNeutralVPSSTP::setState_TP(), MixtureFugacityTP::setStateFromXML(), MixtureFugacityTP::setTemperature(), WaterSSTP::setTemperature(), PureFluidPhase::setTPXState(), RedlichKwongMFTP::sresid(), ChemEquil::update(), SimpleTransport::update_C(), LiquidTransport::update_C(), ConstPressureReactor::updateState(), StFlow::updateThermo(), WaterSSTP::vaporFraction(), and MixtureFugacityTP::z().

doublereal molarDensity ( ) const
inherited

Molar density (kmol/m^3).

Returns
The molar density of the phase

Definition at line 627 of file Phase.cpp.

References Phase::density(), and Phase::meanMolecularWeight().

Referenced by solveSP::calc_t(), SolidTransport::electricalConductivity(), ConstDensityThermo::enthalpy_mole(), StoichSubstance::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), LatticePhase::enthalpy_mole(), ConstDensityThermo::getChemPotentials(), StoichSubstanceSSTP::getEnthalpy_RT(), MineralEQ3::getEnthalpy_RT(), StoichSubstanceSSTP::getIntEnergy_RT(), MineralEQ3::getIntEnergy_RT(), StoichSubstanceSSTP::getIntEnergy_RT_ref(), MineralEQ3::getIntEnergy_RT_ref(), MetalSHEelectrons::getIntEnergy_RT_ref(), LatticePhase::getParameters(), PureFluidPhase::getPartialMolarVolumes(), StoichSubstance::getPartialMolarVolumes(), IdealGasPhase::getPartialMolarVolumes(), MixTransport::getSpeciesFluxes(), AqueousTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesFluxesExt(), StoichSubstance::getStandardVolumes(), IdealGasPhase::getStandardVolumes(), IdealSolnGasVPSS::intEnergy_mole(), ConstDensityThermo::intEnergy_mole(), StoichSubstance::intEnergy_mole(), RedlichKwongMFTP::intEnergy_mole(), IonsFromNeutralVPSSTP::intEnergy_mole(), IdealSolidSolnPhase::intEnergy_mole(), LatticePhase::intEnergy_mole(), DebyeHuckel::intEnergy_mole(), HMWSoln::intEnergy_mole(), ConstDensityThermo::logStandardConc(), Phase::molarVolume(), IdealGasPhase::pressure(), MixTransport::pressure_ig(), IdealMolalSoln::setMolarDensity(), DebyeHuckel::setMolarDensity(), and ConstDensityThermo::standardConcentration().

doublereal molarVolume ( ) const
inherited
virtual void setDensity ( const doublereal  density)
inlinevirtualinherited

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

Parameters
[in]densitydensity (kg/m^3).

Reimplemented in HMWSoln, DebyeHuckel, WaterSSTP, IdealSolidSolnPhase, and IdealMolalSoln.

Definition at line 560 of file Phase.h.

References Phase::density(), and Phase::m_dens.

Referenced by IdealSolnGasVPSS::calcDensity(), RedlichKwongMFTP::calcDensity(), GibbsExcessVPSSTP::calcDensity(), IdealMolalSoln::calcDensity(), IdealSolidSolnPhase::calcDensity(), LatticeSolidPhase::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), StoichSubstanceSSTP::initThermoXML(), WaterSSTP::initThermoXML(), MetalSHEelectrons::initThermoXML(), MineralEQ3::initThermoXML(), electrodeElectron::initThermoXML(), Phase::restoreState(), Phase::setConcentrations(), WaterSSTP::setDensity(), ConstDensityThermo::setParameters(), StoichSubstance::setParameters(), StoichSubstanceSSTP::setParameters(), MetalSHEelectrons::setParameters(), MineralEQ3::setParameters(), electrodeElectron::setParameters(), SemiconductorPhase::setParametersFromXML(), MetalPhase::setParametersFromXML(), StoichSubstance::setParametersFromXML(), ConstDensityThermo::setParametersFromXML(), StoichSubstanceSSTP::setParametersFromXML(), MetalSHEelectrons::setParametersFromXML(), PureFluidPhase::setPressure(), IdealGasPhase::setPressure(), ThermoPhase::setState_HPorUV(), PureFluidPhase::setState_Psat(), Phase::setState_RX(), Phase::setState_RY(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), MixtureFugacityTP::setState_TP(), IonsFromNeutralVPSSTP::setState_TP(), Phase::setState_TR(), MixtureFugacityTP::setState_TR(), Phase::setState_TRX(), Phase::setState_TRY(), PureFluidPhase::setState_Tsat(), SingleSpeciesTP::setState_UV(), ThermoPhase::setStateFromXML(), and Reactor::updateState().

void setMolarDensity ( const doublereal  molarDensity)
virtualinherited

Set the internally stored molar density (kmol/m^3) of the phase.

Parameters
[in]molarDensityInput molar density (kmol/m^3).

Reimplemented in HMWSoln, DebyeHuckel, IdealSolidSolnPhase, and IdealMolalSoln.

Definition at line 632 of file Phase.cpp.

References Phase::m_dens, and Phase::meanMolecularWeight().

Referenced by LatticePhase::calcDensity(), LatticePhase::setParameters(), and Phase::setState_TNX().

virtual void setTemperature ( const doublereal  temp)
inlinevirtualinherited
doublereal mean_X ( const doublereal *const  Q) const
inherited

Evaluate the mole-fraction-weighted mean of an array Q.

\[ \sum_k X_k Q_k. \]

Q should contain pure-species molar property values.

Parameters
[in]QArray of length m_kk that is to be averaged.
Returns
mole-fraction-weighted mean of Q

Definition at line 658 of file Phase.cpp.

References Phase::m_mmw, and Phase::m_ym.

Referenced by IdealSolnGasVPSS::cp_mole(), ConstDensityThermo::cp_mole(), RedlichKwongMFTP::cp_mole(), IonsFromNeutralVPSSTP::cp_mole(), IdealSolidSolnPhase::cp_mole(), IdealMolalSoln::cp_mole(), LatticePhase::cp_mole(), IdealGasPhase::cp_mole(), DebyeHuckel::cp_mole(), HMWSoln::cp_mole(), IonsFromNeutralVPSSTP::cv_mole(), IdealSolnGasVPSS::enthalpy_mole(), ConstDensityThermo::enthalpy_mole(), RedlichKwongMFTP::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), IonsFromNeutralVPSSTP::enthalpy_mole(), IdealMolalSoln::enthalpy_mole(), SurfPhase::enthalpy_mole(), LatticePhase::enthalpy_mole(), IdealGasPhase::enthalpy_mole(), DebyeHuckel::enthalpy_mole(), HMWSoln::enthalpy_mole(), IdealSolnGasVPSS::entropy_mole(), ConstDensityThermo::entropy_mole(), RedlichKwongMFTP::entropy_mole(), IonsFromNeutralVPSSTP::entropy_mole(), IdealSolidSolnPhase::entropy_mole(), IdealMolalSoln::entropy_mole(), LatticePhase::entropy_mole(), IdealGasPhase::entropy_mole(), DebyeHuckel::entropy_mole(), HMWSoln::entropy_mole(), IonsFromNeutralVPSSTP::gibbs_mole(), IdealSolidSolnPhase::gibbs_mole(), IdealMolalSoln::gibbs_mole(), DebyeHuckel::gibbs_mole(), HMWSoln::gibbs_mole(), ConstDensityThermo::intEnergy_mole(), IdealSolidSolnPhase::intEnergy_mole(), IdealMolalSoln::intEnergy_mole(), LatticePhase::intEnergy_mole(), IdealGasPhase::intEnergy_mole(), and HMWSoln::relative_enthalpy().

doublereal mean_Y ( const doublereal *const  Q) const
inherited

Evaluate the mass-fraction-weighted mean of an array Q.

\[ \sum_k Y_k Q_k \]

Parameters
[in]QArray of species property values in mass units.
Returns
The mass-fraction-weighted mean of Q.

Definition at line 663 of file Phase.cpp.

References Cantera::dot(), and Phase::m_y.

doublereal meanMolecularWeight ( ) const
inlineinherited
doublereal sum_xlogx ( ) const
inherited
doublereal sum_xlogQ ( doublereal *const  Q) const
inherited

Evaluate \( \sum_k X_k \log Q_k \).

Parameters
QVector of length m_kk to take the log average of
Returns
The indicated sum.

Definition at line 673 of file Phase.cpp.

References Phase::m_mmw, Phase::m_ym, and Cantera::sum_xlogQ().

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

Add an element.

Parameters
symbolAtomic symbol std::string.
weightAtomic mass in amu.

Definition at line 678 of file Phase.cpp.

References CT_ELEM_TYPE_ABSPOS, CT_ELEM_TYPE_ELECTRONCHARGE, Cantera::LookupWtElements(), Phase::m_atomicWeights, Phase::m_elem_type, Phase::m_elementNames, Phase::m_elementsFrozen, and Phase::m_mm.

Referenced by Phase::addElement().

void addElement ( const XML_Node e)
inherited

Add an element from an XML specification.

Parameters
eReference to the XML_Node where the element is described.

Definition at line 701 of file Phase.cpp.

References Phase::addElement().

void addUniqueElement ( const std::string &  symbol,
doublereal  weight = -12345.0,
int  atomicNumber = 0,
doublereal  entropy298 = ENTROPY298_UNKNOWN,
int  elem_type = CT_ELEM_TYPE_ABSPOS 
)
inherited

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

If not unique, nothing is done.

Parameters
symbolString symbol of the element
weightAtomic weight of the element (kg kmol-1).
atomicNumberAtomic number of the element (unitless)
entropy298Entropy of the element at 298 K and 1 bar in its most stable form. The default is the value ENTROPY298_UNKNOWN, which is interpreted as an unknown, and if used will cause Cantera to throw an error.
elem_typeSpecifies the type of the element constraint equation. This defaults to CT_ELEM_TYPE_ABSPOS, i.e., an element.

Definition at line 708 of file Phase.cpp.

References CT_ELEM_TYPE_ELECTRONCHARGE, Cantera::LookupWtElements(), Phase::m_atomicNumbers, Phase::m_atomicWeights, Phase::m_elem_type, Phase::m_elementNames, Phase::m_elementsFrozen, Phase::m_entropy298, and Phase::m_mm.

Referenced by Phase::addElementsFromXML(), Phase::addUniqueElement(), Phase::addUniqueElementAfterFreeze(), and FixedChemPotSSTP::FixedChemPotSSTP().

void addUniqueElement ( const XML_Node e)
inherited

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

If not unique, nothing is done.

Parameters
eReference to the XML_Node where the element is described.

Definition at line 755 of file Phase.cpp.

References Phase::addUniqueElement(), Cantera::atofCheck(), XML_Node::child(), ENTROPY298_UNKNOWN, XML_Node::hasAttrib(), XML_Node::hasChild(), and Cantera::stripws().

void addElementsFromXML ( const XML_Node phase)
inherited

Add all elements referenced in an XML_Node tree.

Parameters
phaseReference to the root XML_Node of a phase

Definition at line 780 of file Phase.cpp.

References Phase::addUniqueElement(), XML_Node::child(), XML_Node::findByAttr(), Cantera::get_XML_File(), ctml::getStringArray(), XML_Node::hasAttrib(), XML_Node::hasChild(), and XML_Node::root().

Referenced by Cantera::importPhase().

void freezeElements ( )
inherited

Prohibit addition of more elements, and prepare to add species.

Definition at line 831 of file Phase.cpp.

References Phase::m_elementsFrozen.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP().

bool elementsFrozen ( )
inherited

True if freezeElements has been called.

Definition at line 836 of file Phase.cpp.

References Phase::m_elementsFrozen.

size_t addUniqueElementAfterFreeze ( const std::string &  symbol,
doublereal  weight,
int  atomicNumber,
doublereal  entropy298 = ENTROPY298_UNKNOWN,
int  elem_type = CT_ELEM_TYPE_ABSPOS 
)
inherited

Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol.

If not unique, nothing is done.

Parameters
symbolString symbol of the element
weightAtomic weight of the element (kg kmol-1).
atomicNumberAtomic number of the element (unitless)
entropy298Entropy of the element at 298 K and 1 bar in its most stable form. The default is the value ENTROPY298_UNKNOWN, which if used will cause Cantera to throw an error.
elem_typeSpecifies the type of the element constraint equation. This defaults to CT_ELEM_TYPE_ABSPOS, i.e., an element.

Definition at line 841 of file Phase.cpp.

References Phase::addUniqueElement(), Phase::elementIndex(), Phase::m_elementsFrozen, Phase::m_kk, Phase::m_mm, Phase::m_speciesComp, and Cantera::npos.

Referenced by LatticeSolidPhase::installSlavePhases().

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

Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name.

It only adds the species if it is unique.

Parameters
nameString name of the species
compArray containing the elemental composition of the species.
chargeCharge of the species. Defaults to zero.
sizeSize of the species (meters). Defaults to 1 meter.

Definition at line 919 of file Phase.cpp.

References Phase::m_kk, Phase::m_mm, Phase::m_speciesCharge, Phase::m_speciesComp, Phase::m_speciesNames, and Phase::m_speciesSize.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), LatticeSolidPhase::installSlavePhases(), and Cantera::installSpecies().

void freezeSpecies ( )
virtualinherited

Call when finished adding species.

Prepare to use them for calculation of mixture properties.

Definition at line 952 of file Phase.cpp.

References Phase::init(), Phase::m_speciesFrozen, and Phase::molecularWeights().

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().

bool speciesFrozen ( )
inlineinherited

True if freezeSpecies has been called.

Definition at line 694 of file Phase.h.

References Phase::m_speciesFrozen.

int stateMFNumber ( ) const
inlineinherited

Return the State Mole Fraction Number.

Definition at line 701 of file Phase.h.

References Phase::m_stateNum.

Referenced by SimpleTransport::update_C(), and LiquidTransport::update_C().

void stateMFChangeCalc ( bool  forceChange = false)
inlineinherited

Every time the mole fractions have changed, this routine will increment the stateMFNumber.

@param forceChange If this is true then the stateMFNumber always

changes. This defaults to false.

Deprecated:

Definition at line 115 of file Phase.cpp.

References Phase::m_stateNum.

Referenced by Phase::setConcentrations(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), Phase::setMoleFractions(), and Phase::setMoleFractions_NoNorm().

void init ( const vector_fp mw)
protectedinherited

Initialize. Make a local copy of the vector of molecular weights, and resize the composition arrays to the appropriate size.

Parameters
mwVector of molecular weights of the species.

Definition at line 958 of file Phase.cpp.

References Cantera::int2str(), Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_rmolwts, Phase::m_y, Phase::m_ym, and Cantera::Tiny.

Referenced by Phase::freezeSpecies().

void setMolecularWeight ( const int  k,
const double  mw 
)
inlineprotectedinherited

Set the molecular weight of a single species to a given value.

Parameters
kid of the species
mwMolecular Weight (kg kmol-1)

Definition at line 722 of file Phase.h.

References Phase::m_molwts, and Phase::m_rmolwts.

Referenced by PureFluidPhase::initThermo(), and WaterSSTP::initThermoXML().

Member Data Documentation

doublereal chemPot_
protected
doublereal m_tmin
protectedinherited

Lower value of the temperature for which reference thermo is valid.

Definition at line 722 of file SingleSpeciesTP.h.

Referenced by StoichSubstanceSSTP::initThermo(), SingleSpeciesTP::initThermo(), and SingleSpeciesTP::operator=().

doublereal m_tmax
protectedinherited

Upper value of the temperature for which reference thermo is valid.

Definition at line 724 of file SingleSpeciesTP.h.

Referenced by StoichSubstanceSSTP::initThermo(), SingleSpeciesTP::initThermo(), and SingleSpeciesTP::operator=().

doublereal m_press
protectedinherited
doublereal m_p0
protectedinherited
doublereal m_tlast
mutableprotectedinherited

Last temperature used to evaluate the thermodynamic polynomial.

Definition at line 739 of file SingleSpeciesTP.h.

Referenced by SingleSpeciesTP::_updateThermo(), FixedChemPotSSTP::FixedChemPotSSTP(), and SingleSpeciesTP::operator=().

vector_fp m_h0_RT
mutableprotectedinherited
vector_fp m_cp0_R
mutableprotectedinherited
vector_fp m_s0_R
mutableprotectedinherited
SpeciesThermo* m_spthermo
protectedinherited

Pointer to the calculation manager for species reference-state thermodynamic properties.

This class is called when the reference-state thermodynamic properties of all the species in the phase needs to be evaluated.

Definition at line 1611 of file ThermoPhase.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), ConstDensityThermo::_updateThermo(), SurfPhase::_updateThermo(), SingleSpeciesTP::_updateThermo(), IdealGasPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), ConstDensityThermo::enthalpy_mole(), LatticePhase::enthalpy_mole(), RedlichKwongMFTP::entropy_mole(), IdealGasPhase::entropy_mole(), FixedChemPotSSTP::FixedChemPotSSTP(), ConstDensityThermo::getChemPotentials(), MixtureFugacityTP::getEntropy_R(), IdealGasPhase::getEntropy_R(), PureFluidPhase::getEntropy_R_ref(), MixtureFugacityTP::getGibbs_RT(), IdealGasPhase::getGibbs_RT(), PureFluidPhase::getGibbs_RT_ref(), IdealGasPhase::getPartialMolarEntropies(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), IdealSolidSolnPhase::initLengths(), ConstDensityThermo::initThermo(), StoichSubstance::initThermo(), StoichSubstanceSSTP::initThermo(), PureFluidPhase::initThermo(), SingleSpeciesTP::initThermo(), IdealGasPhase::initThermo(), LatticePhase::initThermo(), WaterSSTP::initThermoXML(), LatticeSolidPhase::installSlavePhases(), ConstDensityThermo::intEnergy_mole(), LatticePhase::intEnergy_mole(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), VPStandardStateTP::operator=(), ThermoPhase::operator=(), ThermoPhase::refPressure(), ThermoPhase::setSpeciesThermo(), LatticeSolidPhase::speciesThermo(), ThermoPhase::speciesThermo(), and ThermoPhase::~ThermoPhase().

std::vector<const XML_Node*> m_speciesData
protectedinherited

Vector of pointers to the species databases.

This is used to access data needed to construct the transport manager and other properties later in the initialization process. We create a copy of the XML_Node data read in here. Therefore, we own this data.

Definition at line 1621 of file ThermoPhase.h.

Referenced by LatticeSolidPhase::installSlavePhases(), ThermoPhase::operator=(), ThermoPhase::saveSpeciesData(), ThermoPhase::speciesData(), and ThermoPhase::~ThermoPhase().

doublereal m_phi
protectedinherited

Stored value of the electric potential for this phase.

Units are Volts

Definition at line 1627 of file ThermoPhase.h.

Referenced by ThermoPhase::electricPotential(), IdealMolalSoln::electricPotential(), ThermoPhase::operator=(), and ThermoPhase::setElectricPotential().

vector_fp m_lambdaRRT
protectedinherited

Vector of element potentials.

-> length equal to number of elements

Definition at line 1631 of file ThermoPhase.h.

Referenced by ThermoPhase::getElementPotentials(), ThermoPhase::operator=(), and ThermoPhase::setElementPotentials().

bool m_hasElementPotentials
protectedinherited

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

Definition at line 1635 of file ThermoPhase.h.

Referenced by ThermoPhase::getElementPotentials(), ThermoPhase::operator=(), and ThermoPhase::setElementPotentials().

bool m_chargeNeutralityNecessary
protectedinherited

Boolean indicating whether a charge neutrality condition is a necessity.

Note, the charge neutrality condition is not a necessity for ideal gas phases. There may be a net charge in those phases, because the NASA polynomials for ionized species in Ideal gases take this condition into account. However, liquid phases usually require charge neutrality in order for their derived thermodynamics to be valid.

Definition at line 1645 of file ThermoPhase.h.

Referenced by ThermoPhase::chargeNeutralityNecessary(), MolalityVPSSTP::MolalityVPSSTP(), and ThermoPhase::operator=().

int m_ssConvention
protectedinherited

Contains the standard state convention.

Definition at line 1648 of file ThermoPhase.h.

Referenced by ThermoPhase::operator=(), and ThermoPhase::standardStateConvention().

std::vector<doublereal> xMol_Ref
protectedinherited

Reference Mole Fraction Composition.

Occasionally, the need arises to find a safe mole fraction vector to initialize the object to. This contains such a vector. The algorithm will pick up the mole fraction vector that is applied from the state xml file in the input file

Definition at line 1657 of file ThermoPhase.h.

Referenced by ThermoPhase::getReferenceComposition(), ThermoPhase::initThermo(), and ThermoPhase::setReferenceComposition().

size_t m_kk
protectedinherited

Number of species in the phase.

Definition at line 727 of file Phase.h.

Referenced by DebyeHuckel::_lnactivityWaterHelgesonFixedForm(), MixtureFugacityTP::_updateReferenceStateThermo(), ConstDensityThermo::_updateThermo(), SurfPhase::_updateThermo(), IdealGasPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), Phase::addUniqueElementAfterFreeze(), Phase::addUniqueSpecies(), HMWSoln::applyphScale(), RedlichKwongMFTP::applyStandardMixingRules(), GibbsExcessVPSSTP::calcDensity(), IdealMolalSoln::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), IonsFromNeutralVPSSTP::calcIonMoleFractions(), MolalityVPSSTP::calcMolalities(), HMWSoln::calcMolalitiesCropped(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), PseudoBinaryVPSSTP::calcPseudoBinaryMoleFractions(), MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), RedlichKwongMFTP::calculateAB(), GibbsExcessVPSSTP::checkMFSum(), Phase::checkSpeciesArraySize(), Phase::checkSpeciesIndex(), HMWSoln::counterIJ_setup(), RedlichKwongMFTP::critDensity(), RedlichKwongMFTP::critPressure(), RedlichKwongMFTP::critTemperature(), ConstDensityThermo::expGibbs_RT(), IdealGasPhase::expGibbs_RT_ref(), IdealSolidSolnPhase::expGibbs_RT_ref(), MolalityVPSSTP::findCLMIndex(), GibbsExcessVPSSTP::getActivities(), IdealMolalSoln::getActivities(), DebyeHuckel::getActivities(), HMWSoln::getActivities(), ConstDensityThermo::getActivityCoefficients(), SingleSpeciesTP::getActivityCoefficients(), IdealSolnGasVPSS::getActivityCoefficients(), IonsFromNeutralVPSSTP::getActivityCoefficients(), GibbsExcessVPSSTP::getActivityCoefficients(), RedlichKwongMFTP::getActivityCoefficients(), LatticeSolidPhase::getActivityCoefficients(), MixedSolventElectrolyte::getActivityCoefficients(), PhaseCombo_Interaction::getActivityCoefficients(), IdealSolidSolnPhase::getActivityCoefficients(), ThermoPhase::getActivityCoefficients(), MolalityVPSSTP::getActivityCoefficients(), IdealGasPhase::getActivityCoefficients(), LatticePhase::getActivityCoefficients(), IdealSolnGasVPSS::getActivityConcentrations(), RedlichKwongMFTP::getActivityConcentrations(), IdealMolalSoln::getActivityConcentrations(), IdealSolidSolnPhase::getActivityConcentrations(), DebyeHuckel::getActivityConcentrations(), HMWSoln::getActivityConcentrations(), ConstDensityThermo::getChemPotentials(), SurfPhase::getChemPotentials(), MolarityIonicVPSSTP::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), IdealMolalSoln::getChemPotentials(), IdealGasPhase::getChemPotentials(), LatticePhase::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), VPStandardStateTP::getChemPotentials_RT(), MixtureFugacityTP::getChemPotentials_RT(), IdealSolnGasVPSS::getChemPotentials_RT(), RedlichKwongMFTP::getChemPotentials_RT(), IdealSolidSolnPhase::getChemPotentials_RT(), SurfPhase::getCoverages(), IdealSolidSolnPhase::getCp_R_ref(), RedlichKisterVPSSTP::getd2lnActCoeffdT2(), MargulesVPSSTP::getd2lnActCoeffdT2(), MixedSolventElectrolyte::getd2lnActCoeffdT2(), PhaseCombo_Interaction::getd2lnActCoeffdT2(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnN(), PhaseCombo_Interaction::getdlnActCoeffdlnN(), RedlichKisterVPSSTP::getdlnActCoeffdlnN(), MargulesVPSSTP::getdlnActCoeffdlnN(), MixedSolventElectrolyte::getdlnActCoeffdlnN(), ThermoPhase::getdlnActCoeffdlnN(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnN_diag(), PhaseCombo_Interaction::getdlnActCoeffdlnN_diag(), RedlichKisterVPSSTP::getdlnActCoeffdlnN_diag(), MargulesVPSSTP::getdlnActCoeffdlnN_diag(), MixedSolventElectrolyte::getdlnActCoeffdlnN_diag(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnX_diag(), PhaseCombo_Interaction::getdlnActCoeffdlnX_diag(), RedlichKisterVPSSTP::getdlnActCoeffdlnX_diag(), MargulesVPSSTP::getdlnActCoeffdlnX_diag(), MixedSolventElectrolyte::getdlnActCoeffdlnX_diag(), IonsFromNeutralVPSSTP::getdlnActCoeffds(), PhaseCombo_Interaction::getdlnActCoeffds(), RedlichKisterVPSSTP::getdlnActCoeffds(), MargulesVPSSTP::getdlnActCoeffds(), MixedSolventElectrolyte::getdlnActCoeffds(), RedlichKisterVPSSTP::getdlnActCoeffdT(), MargulesVPSSTP::getdlnActCoeffdT(), MixedSolventElectrolyte::getdlnActCoeffdT(), PhaseCombo_Interaction::getdlnActCoeffdT(), PureFluidPhase::getElectrochemPotentials(), PseudoBinaryVPSSTP::getElectrochemPotentials(), MolarityIonicVPSSTP::getElectrochemPotentials(), GibbsExcessVPSSTP::getElectrochemPotentials(), RedlichKisterVPSSTP::getElectrochemPotentials(), MargulesVPSSTP::getElectrochemPotentials(), ThermoPhase::getElectrochemPotentials(), MixedSolventElectrolyte::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), PhaseCombo_Interaction::getElectrochemPotentials(), IdealSolidSolnPhase::getEnthalpy_RT(), LatticePhase::getEnthalpy_RT(), IdealSolidSolnPhase::getEnthalpy_RT_ref(), MixtureFugacityTP::getEntropy_R(), IdealGasPhase::getEntropy_R(), IdealSolidSolnPhase::getEntropy_R_ref(), WaterSSTP::getGibbs_ref(), LatticeSolidPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_ref(), LatticePhase::getGibbs_ref(), MixtureFugacityTP::getGibbs_RT(), IdealGasPhase::getGibbs_RT(), IdealSolidSolnPhase::getGibbs_RT(), LatticePhase::getGibbs_RT(), IdealSolidSolnPhase::getGibbs_RT_ref(), LatticePhase::getGibbs_RT_ref(), MixtureFugacityTP::getIntEnergy_RT(), IdealGasPhase::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT(), IdealGasPhase::getIntEnergy_RT_ref(), IdealSolidSolnPhase::getIntEnergy_RT_ref(), MolarityIonicVPSSTP::getLnActivityCoefficients(), RedlichKisterVPSSTP::getLnActivityCoefficients(), MargulesVPSSTP::getLnActivityCoefficients(), ThermoPhase::getLnActivityCoefficients(), MolalityVPSSTP::getMolalities(), IdealMolalSoln::getMolalityActivityCoefficients(), DebyeHuckel::getMolalityActivityCoefficients(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), SurfPhase::getPartialMolarCp(), IdealSolnGasVPSS::getPartialMolarCp(), MolarityIonicVPSSTP::getPartialMolarCp(), RedlichKwongMFTP::getPartialMolarCp(), RedlichKisterVPSSTP::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarCp(), MixedSolventElectrolyte::getPartialMolarCp(), PhaseCombo_Interaction::getPartialMolarCp(), IdealSolidSolnPhase::getPartialMolarCp(), IdealMolalSoln::getPartialMolarCp(), LatticePhase::getPartialMolarCp(), DebyeHuckel::getPartialMolarCp(), HMWSoln::getPartialMolarCp(), SurfPhase::getPartialMolarEnthalpies(), IdealSolnGasVPSS::getPartialMolarEnthalpies(), MolarityIonicVPSSTP::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKisterVPSSTP::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), MixedSolventElectrolyte::getPartialMolarEnthalpies(), PhaseCombo_Interaction::getPartialMolarEnthalpies(), IdealMolalSoln::getPartialMolarEnthalpies(), DebyeHuckel::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEnthalpies(), SurfPhase::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarEntropies(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarEntropies(), IdealMolalSoln::getPartialMolarEntropies(), IdealSolidSolnPhase::getPartialMolarEntropies(), LatticePhase::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarIntEnergies(), IdealGasPhase::getPartialMolarIntEnergies(), MolarityIonicVPSSTP::getPartialMolarVolumes(), RedlichKwongMFTP::getPartialMolarVolumes(), RedlichKisterVPSSTP::getPartialMolarVolumes(), MargulesVPSSTP::getPartialMolarVolumes(), MixedSolventElectrolyte::getPartialMolarVolumes(), IdealGasPhase::getPartialMolarVolumes(), PhaseCombo_Interaction::getPartialMolarVolumes(), DebyeHuckel::getPartialMolarVolumes(), HMWSoln::getPartialMolarVolumes(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), LatticePhase::getPureGibbs(), IdealSolidSolnPhase::getPureGibbs(), ThermoPhase::getReferenceComposition(), VPStandardStateTP::getStandardChemPotentials(), MixtureFugacityTP::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), MixtureFugacityTP::getStandardVolumes(), SurfPhase::getStandardVolumes(), IdealGasPhase::getStandardVolumes(), MixtureFugacityTP::getStandardVolumes_ref(), IdealGasPhase::getStandardVolumes_ref(), HMWSoln::getUnscaledMolalityActivityCoefficients(), HMWSoln::HMWSoln(), Phase::init(), PseudoBinaryVPSSTP::initLengths(), IdealSolnGasVPSS::initLengths(), MolarityIonicVPSSTP::initLengths(), GibbsExcessVPSSTP::initLengths(), RedlichKwongMFTP::initLengths(), VPStandardStateTP::initLengths(), LatticeSolidPhase::initLengths(), IonsFromNeutralVPSSTP::initLengths(), MixtureFugacityTP::initLengths(), PhaseCombo_Interaction::initLengths(), RedlichKisterVPSSTP::initLengths(), MargulesVPSSTP::initLengths(), MixedSolventElectrolyte::initLengths(), MolalityVPSSTP::initLengths(), IdealMolalSoln::initLengths(), IdealSolidSolnPhase::initLengths(), DebyeHuckel::initLengths(), HMWSoln::initLengths(), ConstDensityThermo::initThermo(), SurfPhase::initThermo(), MolarityIonicVPSSTP::initThermo(), StoichSubstanceSSTP::initThermo(), VPStandardStateTP::initThermo(), LatticeSolidPhase::initThermo(), SingleSpeciesTP::initThermo(), IdealGasPhase::initThermo(), LatticePhase::initThermo(), ThermoPhase::initThermo(), RedlichKwongMFTP::initThermoXML(), VPStandardStateTP::initThermoXML(), IonsFromNeutralVPSSTP::initThermoXML(), IdealMolalSoln::initThermoXML(), LatticePhase::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), IdealSolidSolnPhase::logStandardConc(), Phase::nSpecies(), VPStandardStateTP::operator=(), Phase::operator=(), ThermoPhase::operator=(), MolalityVPSSTP::osmoticCoefficient(), HMWSoln::printCoeffs(), RedlichKwongMFTP::readXMLCrossFluid(), RedlichKwongMFTP::readXMLPureFluid(), IdealSolidSolnPhase::referenceConcentration(), HMWSoln::relative_enthalpy(), HMWSoln::relative_molal_enthalpy(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN_diag(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnX_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnX_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dT(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), MixedSolventElectrolyte::s_update_dlnActCoeff_dT(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dX_(), IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), HMWSoln::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), MolarityIonicVPSSTP::s_update_lnActCoeff(), IonsFromNeutralVPSSTP::s_update_lnActCoeff(), PhaseCombo_Interaction::s_update_lnActCoeff(), RedlichKisterVPSSTP::s_update_lnActCoeff(), MargulesVPSSTP::s_update_lnActCoeff(), MixedSolventElectrolyte::s_update_lnActCoeff(), DebyeHuckel::s_update_lnMolalityActCoeff(), HMWSoln::s_update_lnMolalityActCoeff(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updatePitzer_CoeffWRTemp(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), HMWSoln::s_updateScaling_pHScaling(), HMWSoln::s_updateScaling_pHScaling_dP(), HMWSoln::s_updateScaling_pHScaling_dT(), HMWSoln::s_updateScaling_pHScaling_dT2(), Phase::setConcentrations(), SurfPhase::setCoverages(), SurfPhase::setCoveragesNoNorm(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), MolalityVPSSTP::setMolalities(), Phase::setMoleFractions(), Phase::setMoleFractions_NoNorm(), ThermoPhase::setReferenceComposition(), MolalityVPSSTP::setSolvent(), IdealSolnGasVPSS::setToEquilState(), RedlichKwongMFTP::setToEquilState(), IdealGasPhase::setToEquilState(), IdealSolidSolnPhase::setToEquilState(), ThermoPhase::speciesData(), Phase::speciesIndex(), IdealSolidSolnPhase::standardConcentration(), RedlichKwongMFTP::updateAB(), and ThermoPhase::~ThermoPhase().

size_t m_ndim
protectedinherited

Dimensionality of the phase.

Volumetric phases have dimensionality 3 and surface phases have dimensionality 2.

Definition at line 731 of file Phase.h.

Referenced by Phase::nDim(), Phase::operator=(), and Phase::setNDim().

vector_fp m_speciesComp
protectedinherited

Atomic composition of the species.

The number of atoms of element i in species k is equal to m_speciesComp[k * m_mm + i] The length of this vector is equal to m_kk * m_mm

Definition at line 736 of file Phase.h.

Referenced by Phase::addUniqueElementAfterFreeze(), Phase::addUniqueSpecies(), Phase::getAtoms(), LatticeSolidPhase::installSlavePhases(), Phase::nAtoms(), and Phase::operator=().

vector_fp m_speciesSize
protectedinherited

Vector of species sizes.

length m_kk. Used in some equations of state which employ the constant partial molar volume approximation.

Definition at line 740 of file Phase.h.

Referenced by Phase::addUniqueSpecies(), DebyeHuckel::initLengths(), HMWSoln::initLengths(), MineralEQ3::initThermoXML(), DebyeHuckel::initThermoXML(), Phase::operator=(), Phase::size(), HMWSoln::speciesMolarVolume(), and DebyeHuckel::standardConcentration().

vector_fp m_speciesCharge
protectedinherited

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