Cantera  2.0
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IonsFromNeutralVPSSTP Class Reference

#include <IonsFromNeutralVPSSTP.h>

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

 IonsFromNeutralVPSSTP ()
 Constructors.
 
 IonsFromNeutralVPSSTP (std::string inputFile, std::string id="", ThermoPhase *neutralPhase=0)
 Construct and initialize an IonsFromNeutralVPSSTP object directly from an ASCII input file.
 
 IonsFromNeutralVPSSTP (XML_Node &phaseRoot, std::string id="", ThermoPhase *neutralPhase=0)
 Construct and initialize an IonsFromNeutralVPSSTP object directly from an XML database.
 
 IonsFromNeutralVPSSTP (const IonsFromNeutralVPSSTP &b)
 Copy constructor.
 
IonsFromNeutralVPSSTPoperator= (const IonsFromNeutralVPSSTP &b)
 Assignment operator.
 
virtual ~IonsFromNeutralVPSSTP ()
 Destructor.
 
virtual ThermoPhaseduplMyselfAsThermoPhase () const
 Duplication routine for objects which inherit from ThermoPhase.
 
void constructPhaseFile (std::string inputFile, std::string id)
 The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file.
 
void constructPhaseXML (XML_Node &phaseNode, std::string id)
 Import and initialize an IonsFromNeutralVPSSTP phase specification in an XML tree into the current object.
 
virtual void initThermo ()
 
void initThermoXML (XML_Node &phaseNode, std::string id)
 Import and initialize a ThermoPhase object.
 
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 type flag.
 
Molar Thermodynamic Properties
virtual doublereal enthalpy_mole () const
 Return the Molar enthalpy. Units: J/kmol.
 
virtual doublereal intEnergy_mole () const
 Molar internal energy.
 
virtual doublereal entropy_mole () const
 Molar entropy.
 
virtual doublereal gibbs_mole () const
 Molar Gibbs free Energy for an ideal gas.
 
virtual doublereal cp_mole () const
 Molar heat capacity at constant pressure.
 
virtual doublereal cv_mole () const
 Molar heat capacity at constant volume.
 
Activities, Standard States, and Activity Concentrations

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

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

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

virtual void getActivityCoefficients (doublereal *ac) const
 Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.
 
Partial Molar Properties of the Solution
virtual void getChemPotentials (doublereal *mu) const
 Get the species chemical potentials. Units: J/kmol.
 
virtual void getPartialMolarEnthalpies (doublereal *hbar) const
 Returns an array of partial molar enthalpies for the species in the mixture.
 
virtual void getPartialMolarEntropies (doublereal *sbar) const
 Returns an array of partial molar entropies for the species in the mixture.
 
virtual void getdlnActCoeffds (const doublereal dTds, const doublereal *const dXds, doublereal *dlnActCoeffds) const
 Get the change in activity coefficients w.r.t.
 
virtual void getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const
 Get the array of log concentration-like derivatives of the log activity coefficients - diagonal component.
 
virtual void getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const
 Get the array of log concentration-like derivatives of the log activity coefficients - diagonal components.
 
virtual void getdlnActCoeffdlnN (const size_t ld, doublereal *const dlnActCoeffdlnN)
 Get the array of derivatives of the ln activity coefficients with respect to the ln species mole numbers.
 
void getDissociationCoeffs (vector_fp &fm_neutralMolec_ions, vector_fp &charges, std::vector< size_t > &neutMolIndex) const
 Get the Salt Dissociation Coefficients Returns the vector of dissociation coefficients and vector of charges.
 
void getNeutralMolecMoleFractions (vector_fp &neutralMoleculeMoleFractions) const
 Return the current value of the neutral mole fraction vector.
 
void getNeutralMoleculeMoleGrads (const doublereal *const dx, doublereal *const dy) const
 Calculate neutral molecule mole fractions.
 
void getCationList (std::vector< size_t > &cation) const
 Get the list of cations in this object.
 
void getAnionList (std::vector< size_t > &anion) const
 Get the list of anions in this object.
 
Setting the State

These methods set all or part of the thermodynamic state.

virtual void setTemperature (const doublereal t)
 Set the temperature of the phase.
 
virtual void setPressure (doublereal p)
 Set the internally stored pressure (Pa) at constant temperature and composition.
 
virtual void setState_TP (doublereal t, doublereal p)
 Set the temperature (K) and pressure (Pa)
 
virtual void calcIonMoleFractions (doublereal *const mf) const
 Calculate ion mole fractions from neutral molecule mole fractions.
 
virtual void calcNeutralMoleculeMoleFractions () const
 Calculate neutral molecule mole fractions.
 
virtual void setMassFractions (const doublereal *const y)
 Set the mass fractions to the specified values, and then normalize them so that they sum to 1.0.
 
virtual void setMassFractions_NoNorm (const doublereal *const y)
 Set the mass fractions to the specified values without normalizing.
 
virtual void setMoleFractions (const doublereal *const x)
 Set the mole fractions to the specified values, and then normalize them so that they sum to 1.0.
 
virtual void setMoleFractions_NoNorm (const doublereal *const x)
 Set the mole fractions to the specified values without normalizing.
 
virtual void setConcentrations (const doublereal *const c)
 Set the concentrations to the specified values within the phase.
 
Activities, Standard States, and Activity Concentrations

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

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

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

virtual void getActivityConcentrations (doublereal *c) const
 This method returns an array of generalized concentrations.
 
virtual doublereal standardConcentration (size_t k=0) const
 The standard concentration \( C^0_k \) used to normalize the generalized concentration.
 
virtual doublereal logStandardConc (size_t k=0) const
 Returns the natural logarithm of the standard concentration of the kth species.
 
virtual void getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const
 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.
 
virtual void getActivities (doublereal *ac) const
 Get the array of non-dimensional activities (molality based for this class and classes that derive from it) at the current solution temperature, pressure, and solution concentration.
 
virtual void getdlnActCoeffdT (doublereal *dlnActCoeffdT) const
 Get the array of temperature derivatives of the log activity coefficients.
 
virtual void getdlnActCoeffdlnX (doublereal *dlnActCoeffdlnX) const
 Get the array of log concentration-like derivatives of the log activity coefficients.
 
Partial Molar Properties of the Solution
void getElectrochemPotentials (doublereal *mu) const
 Get the species electrochemical potentials.
 
virtual void getPartialMolarVolumes (doublereal *vbar) const
 Return an array of partial molar volumes for the species in the mixture.
 
Utilities (VPStandardStateTP)
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.
 
Partial Molar Properties of the Solution (VPStandardStateTP)
void getChemPotentials_RT (doublereal *mu) const
 Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.
 
Initialization Methods - For Internal use (VPStandardState)
virtual void setParametersFromXML (const XML_Node &eosdata)
 Set equation of state parameter values from XML entries.
 
void setVPSSMgr (VPSSMgr *vp_ptr)
 set the VPSS Mgr
 
VPSSMgrprovideVPSSMgr ()
 Return a pointer to the VPSSMgr for this phase.
 
void createInstallPDSS (size_t k, const XML_Node &s, const XML_Node *phaseNode_ptr)
 
PDSSprovidePDSS (size_t k)
 
const PDSSprovidePDSS (size_t k) const
 
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 doublereal isothermalCompressibility () const
 Returns the isothermal compressibility. Units: 1/Pa.
 
virtual doublereal thermalExpansionCoeff () const
 Return the volumetric thermal expansion coefficient. Units: 1/K.
 
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 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 getPartialMolarIntEnergies (doublereal *ubar) const
 Return an array of partial molar internal energies for the species in the mixture.
 
virtual void getPartialMolarCp (doublereal *cpbar) const
 Return an array of partial molar heat capacities for the species in the mixture.
 
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 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.
 
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.

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

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

They may be moved out of ThermoPhase at a later date.

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.
 
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 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 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 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.
 
void getMassFractions (doublereal *const y) const
 Get the species mass fractions.
 
const doublereal * massFractions () const
 Return a const pointer to the mass fraction array.
 
void getConcentrations (doublereal *const c) const
 Get the species concentrations (kmol/m^3).
 
doublereal concentration (const size_t k) const
 Concentration of species k.
 
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.
 
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.
 

Public Attributes

ThermoPhaseneutralMoleculePhase_
 This is a pointer to the neutral Molecule Phase.
 

Protected Member Functions

double checkMFSum (const doublereal *const x) const
 utility routine to check mole fraction sum
 
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.
 
Mechanical Properties
void calcDensity ()
 Calculate the density of the mixture using the partial molar volumes and mole fractions as input.
 

Protected Attributes

IonSolnType_enumType ionSolnType_
 Ion solution type.
 
size_t numNeutralMoleculeSpecies_
 Number of neutral molecule species.
 
size_t indexSpecialSpecies_
 Index of special species.
 
size_t indexSecondSpecialSpecies_
 Index of special species.
 
std::vector< double > fm_neutralMolec_ions_
 Formula Matrix for composition of neutral molecules in terms of the molecules in this ThermoPhase.
 
std::vector< size_t > fm_invert_ionForNeutral
 Mapping between ion species and neutral molecule for quick invert.
 
std::vector< doublereal > NeutralMolecMoleFractions_
 Mole fractions using the Neutral Molecule Mole fraction basis.
 
std::vector< size_t > cationList_
 List of the species in this ThermoPhase which are cation species.
 
int numCationSpecies_
 Number of cation species.
 
std::vector< size_t > anionList_
 List of the species in this ThermoPhase which are anion species.
 
int numAnionSpecies_
 Number of anion species.
 
std::vector< size_t > passThroughList_
 List of the species in this ThermoPhase which are passed through to the neutralMoleculePhase ThermoPhase.
 
size_t numPassThroughSpecies_
 Number of the species in this ThermoPhase which are passed through to the neutralMoleculePhase ThermoPhase.
 
std::vector< doublereal > moleFractions_
 Storage for the current values of the mole fractions of the species.
 
std::vector< doublereal > lnActCoeff_Scaled_
 Storage for the current values of the activity coefficients of the species.
 
std::vector< doublereal > dlnActCoeffdT_Scaled_
 Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species.
 
std::vector< doublereal > d2lnActCoeffdT2_Scaled_
 Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species.
 
std::vector< doublereal > dlnActCoeffdlnN_diag_
 Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species.
 
std::vector< doublereal > dlnActCoeffdlnX_diag_
 Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species.
 
Array2D dlnActCoeffdlnN_
 Storage for the current derivative values of the gradients with respect to logarithm of the species mole number of the log of the activity coefficients of the species.
 
std::vector< doublereal > m_pp
 Temporary storage space that is fair game.
 
doublereal m_Pcurrent
 Current value of the pressure - state variable.
 
doublereal m_Tlast_ss
 The last temperature at which the standard statethermodynamic properties were calculated at.
 
doublereal m_Plast_ss
 The last pressure at which the Standard State thermodynamic properties were calculated at.
 
doublereal m_P0
 
VPSSMgrm_VPSS_ptr
 Pointer to the VPSS manager that calculates all of the standard state info efficiently.
 
std::vector< PDSS * > m_PDSS_storage
 Storage for the PDSS objects for the species.
 
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.
 

Private Member Functions

void initLengths ()
 Initialize lengths of local variables after all species have been identified.
 
void s_update_lnActCoeff () const
 Update the activity coefficients.
 
void s_update_dlnActCoeffdT () const
 Update the temperature derivative of the ln activity coefficients.
 
void s_update_dlnActCoeff () const
 Update the change in the ln activity coefficients.
 
void s_update_dlnActCoeff_dlnX_diag () const
 Update the derivative of the log of the activity coefficients wrt log(mole fraction)
 
void s_update_dlnActCoeff_dlnN_diag () const
 Update the derivative of the log of the activity coefficients wrt log(number of moles) - diagonal components.
 
void s_update_dlnActCoeff_dlnN () const
 Update the derivative of the log of the activity coefficients wrt log(number of moles) - diagonal components.
 
doublereal err (std::string msg) const
 Error function.
 

Private Attributes

bool IOwnNThermoPhase_
 If true then we own the underlying neutral Molecule Phase.
 
std::vector< doublereal > moleFractionsTmp_
 Temporary mole fraction vector.
 
std::vector< doublereal > muNeutralMolecule_
 Storage vector for the neutral molecule chemical potentials.
 
std::vector< doublereal > lnActCoeff_NeutralMolecule_
 Storage vector for the neutral molecule ln activity coefficients.
 
std::vector< doublereal > dlnActCoeffdT_NeutralMolecule_
 Storage vector for the neutral molecule d ln activity coefficients dT.
 
std::vector< doublereal > dlnActCoeffdlnX_diag_NeutralMolecule_
 Storage vector for the neutral molecule d ln activity coefficients dX - diagonal component.
 
std::vector< doublereal > dlnActCoeffdlnN_diag_NeutralMolecule_
 Storage vector for the neutral molecule d ln activity coefficients dlnN - diagonal component.
 
Array2D dlnActCoeffdlnN_NeutralMolecule_
 Storage vector for the neutral molecule d ln activity coefficients dlnN.
 

Properties of the Standard State of the Species in the Solution

          (VPStandardStateTP)

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

virtual void getStandardChemPotentials (doublereal *mu) const
 Get the array of chemical potentials at unit activity.
 
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 Enthalpy 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 at their standard states of solution at the current T and P of the solution.
 
void getPureGibbs (doublereal *gpure) const
 Get the standard state Gibbs functions for each species at the current T and P.
 
virtual void getIntEnergy_RT (doublereal *urt) const
 Returns the vector of nondimensional internal Energies of the standard state at the current temperature and pressure of the solution for each species.
 
virtual void getCp_R (doublereal *cpr) const
 Get the nondimensional Heat Capacities at constant pressure for the standard state of the species at the current T and P.
 
virtual void getStandardVolumes (doublereal *vol) const
 Get the molar volumes of each species in their standard states at the current T and P of the solution.
 
doublereal pressure () const
 Returns the current pressure of the phase.
 
virtual void updateStandardStateThermo () const
 Updates the standard state thermodynamic functions at the current T and P of the solution.
 
virtual void _updateStandardStateThermo () const
 Updates the standard state thermodynamic functions at the current T and P of the solution.
 

Thermodynamic Values for the Species Reference States (VPStandardStateTP)

virtual void getEnthalpy_RT_ref (doublereal *hrt) const
 Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.
 
virtual void getGibbs_RT_ref (doublereal *grt) const
 Returns the vector of nondimensional Gibbs free energies of the reference state at the current temperature of the solution and the reference pressure for the species.
 
virtual void getGibbs_ref (doublereal *g) const
 
virtual void getEntropy_R_ref (doublereal *er) const
 
virtual void getCp_R_ref (doublereal *cprt) const
 
virtual void getStandardVolumes_ref (doublereal *vol) const
 Get the molar volumes of the species reference states at the current T and P_ref of the solution.
 
const vector_fpGibbs_RT_ref () const
 

Detailed Description

The IonsFromNeutralVPSSTP is a derived class of ThermoPhase that handles the specification of the chemical potentials for ionic species, given a specification of the chemical potentials for the same phase expressed in terms of combinations of the ionic species that represent neutral molecules. It's expected that the neutral molecules will be represented in terms of an excess gibbs free energy approximation that is a derivative of the GbbsExcessVPSSTP object. All of the e Excess Gibbs free energy formulations in this area employ symmetrical formulations.

This class is used for molten salts.

This object actually employs 4 different mole fraction types.

1) There is a mole fraction associated the the cations and anions and neutrals from this ThermoPhase object. This is the normal mole fraction vector for this object. Note, however, it isn't the appropriate mole fraction vector to use even for obtaining the correct ideal free energies of mixing. 2) There is a mole fraction vector associated with the neutral molecule ThermoPhase object. 3) There is a mole fraction vector associated with the cation lattice. 4) There is a mole fraction vector associated with the anion lattice

This object can translate between any of the four mole fraction representations.

Definition at line 74 of file IonsFromNeutralVPSSTP.h.

Constructor & Destructor Documentation

Constructors.

Default constructor

Definition at line 40 of file IonsFromNeutralVPSSTP.cpp.

Referenced by IonsFromNeutralVPSSTP::duplMyselfAsThermoPhase().

IonsFromNeutralVPSSTP ( std::string  inputFile,
std::string  id = "",
ThermoPhase neutralPhase = 0 
)

Construct and initialize an IonsFromNeutralVPSSTP object directly from an ASCII input file.

Working constructors

The two constructors below are the normal way the phase initializes itself. They are shells that call the routine initThermo(), with a reference to the XML database to get the info for the phase.

Parameters
inputFileName of the input file containing the phase XML data to set up the object
idID of the phase in the input file. Defaults to the empty string.
neutralPhaseThe object takes a neutralPhase ThermoPhase object as input. It can either take a pointer to an existing object in the parameter list, in which case it does not own the object, or it can construct a neutral Phase as a slave object, in which case, it does own the slave object, for purposes of who gets to destroy the object. If this parameter is zero, then a slave neutral phase object is created and used.

Definition at line 83 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::constructPhaseFile(), and IonsFromNeutralVPSSTP::IOwnNThermoPhase_.

IonsFromNeutralVPSSTP ( XML_Node phaseRoot,
std::string  id = "",
ThermoPhase neutralPhase = 0 
)

Construct and initialize an IonsFromNeutralVPSSTP object directly from an XML database.

Parameters
phaseRootXML phase node containing the description of the phase
idid attribute containing the name of the phase. (default is the empty string)
neutralPhaseThe object takes a neutralPhase ThermoPhase object as input. It can either take a pointer to an existing object in the parameter list, in which case it does not own the object, or it can construct a neutral Phase as a slave object, in which case, it does own the slave object, for purposes of who gets to destroy the object. If this parameter is zero, then a slave neutral phase object is created and used.

Definition at line 105 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::constructPhaseXML(), and IonsFromNeutralVPSSTP::IOwnNThermoPhase_.

Copy constructor.

Note this stuff will not work until the underlying phase has a working copy constructor

Parameters
bclass to be copied

Definition at line 136 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::operator=().

~IonsFromNeutralVPSSTP ( )
virtual

Member Function Documentation

IonsFromNeutralVPSSTP & operator= ( const IonsFromNeutralVPSSTP b)
ThermoPhase * duplMyselfAsThermoPhase ( ) const
virtual

Duplication routine for objects which inherit from ThermoPhase.

This virtual routine can be used to duplicate ThermoPhase objects inherited from ThermoPhase even if the application only has a pointer to ThermoPhase to work with.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 237 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP().

Referenced by IonsFromNeutralVPSSTP::operator=().

int eosType ( ) const
virtual

Equation of state type flag.

The ThermoPhase base class returns zero. Subclasses should define this to return a unique non-zero value. Known constants defined for this purpose are listed in mix_defs.h. The MolalityVPSSTP class also returns zero, as it is a non-complete class.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 256 of file IonsFromNeutralVPSSTP.cpp.

Referenced by IonsFromNeutralVPSSTP::err().

doublereal enthalpy_mole ( ) const
virtual

Return the Molar enthalpy. Units: J/kmol.

This is calculated from the partial molar enthalpies of the species

Reimplemented from ThermoPhase.

Definition at line 269 of file IonsFromNeutralVPSSTP.cpp.

References DATA_PTR, IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), GibbsExcessVPSSTP::m_pp, and Phase::mean_X().

Referenced by IonsFromNeutralVPSSTP::intEnergy_mole().

doublereal intEnergy_mole ( ) const
virtual

Molar internal energy.

Molar internal energy of the solution.

J/kmol.

  • This is calculated from the soln enthalpy and then subtracting pV.

Units: J/kmol.

This is calculated from the soln enthalpy and then subtracting pV.

Reimplemented from ThermoPhase.

Definition at line 281 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::enthalpy_mole(), Phase::molarDensity(), and VPStandardStateTP::pressure().

doublereal entropy_mole ( ) const
virtual

Molar entropy.

Molar soln entropy at constant pressure.

Units: J/kmol/K.

Units: J/kmol/K.

This is calculated from the partial molar entropies.

Reimplemented from ThermoPhase.

Definition at line 295 of file IonsFromNeutralVPSSTP.cpp.

References DATA_PTR, IonsFromNeutralVPSSTP::getPartialMolarEntropies(), GibbsExcessVPSSTP::m_pp, and Phase::mean_X().

doublereal gibbs_mole ( ) const
virtual

Molar Gibbs free Energy for an ideal gas.

Molar Gibbs function. Units: J/kmol.

Units = J/kmol.

Reimplemented from ThermoPhase.

Definition at line 302 of file IonsFromNeutralVPSSTP.cpp.

References DATA_PTR, IonsFromNeutralVPSSTP::getChemPotentials(), GibbsExcessVPSSTP::m_pp, and Phase::mean_X().

doublereal cp_mole ( ) const
virtual

Molar heat capacity at constant pressure.

Units: J/kmol/K. For an ideal gas mixture,

Units: J/kmol/K.

Returns the solution heat capacition at constant pressure. This is calculated from the partial molar heat capacities.

Reimplemented from ThermoPhase.

Definition at line 312 of file IonsFromNeutralVPSSTP.cpp.

References DATA_PTR, ThermoPhase::getPartialMolarCp(), GibbsExcessVPSSTP::m_pp, and Phase::mean_X().

doublereal cv_mole ( ) const
virtual

Molar heat capacity at constant volume.

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

Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 320 of file IonsFromNeutralVPSSTP.cpp.

References DATA_PTR, ThermoPhase::getPartialMolarCp(), GibbsExcessVPSSTP::m_pp, and Phase::mean_X().

void getActivityCoefficients ( doublereal *  ac) const
virtual

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

Parameters
acOutput vector of activity coefficients. Length: m_kk.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 346 of file IonsFromNeutralVPSSTP.cpp.

References GibbsExcessVPSSTP::lnActCoeff_Scaled_, Phase::m_kk, and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

void getChemPotentials ( doublereal *  mu) const
virtual
void getPartialMolarEnthalpies ( doublereal *  hbar) const
virtual

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

Units (J/kmol)

For this phase, the partial molar enthalpies are equal to the standard state enthalpies modified by the derivative of the molality-based activity coefficient wrt temperature

\[ \bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} \]

Parameters
hbarOutput vector of species partial molar enthalpies. Length: m_kk. Units: J/kmol

Reimplemented from ThermoPhase.

Definition at line 461 of file IonsFromNeutralVPSSTP.cpp.

References GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, Cantera::GasConstant, VPStandardStateTP::getEnthalpy_RT(), Phase::m_kk, IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT(), IonsFromNeutralVPSSTP::s_update_lnActCoeff(), and Phase::temperature().

Referenced by IonsFromNeutralVPSSTP::enthalpy_mole().

void getPartialMolarEntropies ( doublereal *  sbar) const
virtual

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

Units (J/kmol)

For this phase, the partial molar enthalpies are equal to the standard state enthalpies modified by the derivative of the activity coefficient wrt temperature

\[ \bar s_k(T,P) = s^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} - R \ln( \gamma_k X_k) - R T \frac{d \ln(\gamma_k) }{dT} \]

Parameters
sbarOutput vector of species partial molar entropies. Length: m_kk. Units: J/kmol/K

Reimplemented from ThermoPhase.

Definition at line 501 of file IonsFromNeutralVPSSTP.cpp.

References GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, Cantera::GasConstant, VPStandardStateTP::getEntropy_R(), GibbsExcessVPSSTP::lnActCoeff_Scaled_, Phase::m_kk, ckr::max(), GibbsExcessVPSSTP::moleFractions_, IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT(), IonsFromNeutralVPSSTP::s_update_lnActCoeff(), Phase::temperature(), and Cantera::xxSmall.

Referenced by IonsFromNeutralVPSSTP::entropy_mole().

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

Get the change in activity coefficients w.r.t.

change 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

Reimplemented from ThermoPhase.

Definition at line 1414 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, DATA_PTR, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, ThermoPhase::getdlnActCoeffds(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), IonsFromNeutralVPSSTP::ionSolnType_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, Phase::nSpecies(), IonsFromNeutralVPSSTP::numPassThroughSpecies_, and IonsFromNeutralVPSSTP::passThroughList_.

void getdlnActCoeffdlnX_diag ( doublereal *  dlnActCoeffdlnX_diag) const
virtual

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

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.

units = dimensionless

Parameters
dlnActCoeffdlnX_diagOutput vector of log(mole fraction) derivatives of the log Activity Coefficients. length = m_kk

Reimplemented from ThermoPhase.

Definition at line 548 of file IonsFromNeutralVPSSTP.cpp.

References GibbsExcessVPSSTP::dlnActCoeffdlnX_diag_, Phase::m_kk, IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

void getdlnActCoeffdlnN_diag ( doublereal *  dlnActCoeffdlnN_diag) const
virtual

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

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 species mole numbe. This routine just does the diagonal entries.

units = dimensionless

Parameters
dlnActCoeffdlnN_diagOutput vector of diagonal components of the log(mole fraction) derivatives of the log Activity Coefficients. length = m_kk

Reimplemented from VPStandardStateTP.

Definition at line 577 of file IonsFromNeutralVPSSTP.cpp.

References GibbsExcessVPSSTP::dlnActCoeffdlnN_diag_, Phase::m_kk, IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

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

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

Implementations should take the derivative of the logarithm of the activity coefficient with respect to a log of a species mole number (with all other species mole numbers held constant)

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 from GibbsExcessVPSSTP.

Definition at line 587 of file IonsFromNeutralVPSSTP.cpp.

References GibbsExcessVPSSTP::dlnActCoeffdlnN_, Phase::m_kk, IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

void getDissociationCoeffs ( vector_fp fm_neutralMolec_ions,
vector_fp charges,
std::vector< size_t > &  neutMolIndex 
) const

Get the Salt Dissociation Coefficients Returns the vector of dissociation coefficients and vector of charges.

Parameters
fm_neutralMolec_ionsReturns the formula matrix for the composition of neutral molecules in terms of the ions.
chargesReturns a vector containing the charges of all species in this phase
neutMolIndexReturns the vector fm_invert_ionForNeutral This is the mapping between ion species and neutral molecule for quick invert.

Definition at line 333 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, and Phase::m_speciesCharge.

Referenced by LTI_StefanMaxwell_PPN::getMatrixTransProp().

void getNeutralMolecMoleFractions ( vector_fp neutralMoleculeMoleFractions) const
inline

Return the current value of the neutral mole fraction vector.

Parameters
neutralMoleculeMoleFractionsVector of neutral molecule mole fractions.

Definition at line 413 of file IonsFromNeutralVPSSTP.h.

References IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_.

Referenced by LTI_StefanMaxwell_PPN::getMatrixTransProp().

void getNeutralMoleculeMoleGrads ( const doublereal *const  dx,
doublereal *const  dy 
) const

Calculate neutral molecule mole fractions.

This routine calculates the neutral molecule mole fraction given the vector of ion mole fractions, i.e., the mole fractions from this ThermoPhase. Note, this routine basically assumes that there is charge neutrality. If there isn't, then it wouldn't make much sense.

for the case of cIonSolnType_SINGLEANION, some slough in the charge neutrality is allowed. The cation number is followed, while the difference in charge neutrality is dumped into the anion mole number to fix the imbalance.

Parameters
dxinput vector of ion mole fraction gradients
dyoutput Vector of neutral molecule mole fraction gradients

Definition at line 815 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, AssertTrace, IonsFromNeutralVPSSTP::cationList_, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, IonsFromNeutralVPSSTP::ionSolnType_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, IonsFromNeutralVPSSTP::moleFractionsTmp_, Cantera::npos, IonsFromNeutralVPSSTP::numNeutralMoleculeSpecies_, IonsFromNeutralVPSSTP::numPassThroughSpecies_, and IonsFromNeutralVPSSTP::passThroughList_.

Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffds().

void getCationList ( std::vector< size_t > &  cation) const
inline

Get the list of cations in this object.

Parameters
cationList of cations

Definition at line 440 of file IonsFromNeutralVPSSTP.h.

References IonsFromNeutralVPSSTP::cationList_.

Referenced by LTI_StefanMaxwell_PPN::getMatrixTransProp().

void getAnionList ( std::vector< size_t > &  anion) const
inline

Get the list of anions in this object.

Parameters
anionList of anions

Definition at line 448 of file IonsFromNeutralVPSSTP.h.

References IonsFromNeutralVPSSTP::anionList_.

Referenced by LTI_StefanMaxwell_PPN::getMatrixTransProp().

void setTemperature ( const doublereal  temp)
virtual

Set the temperature of the phase.

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

Parameters
tempTemperature (kelvin)

Reimplemented from VPStandardStateTP.

Definition at line 599 of file IonsFromNeutralVPSSTP.cpp.

References VPStandardStateTP::pressure(), and IonsFromNeutralVPSSTP::setState_TP().

void setPressure ( doublereal  p)
virtual

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

This method sets the pressure within the object. The water model is a completely compressible model. Also, the dielectric constant is pressure dependent.

Parameters
pinput Pressure (Pa)
Todo:
Implement a variable pressure capability

Reimplemented from GibbsExcessVPSSTP.

Definition at line 605 of file IonsFromNeutralVPSSTP.cpp.

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

void setState_TP ( doublereal  t,
doublereal  p 
)
virtual

Set the temperature (K) and pressure (Pa)

Setting the pressure may involve the solution of a nonlinear equation.

Parameters
tTemperature (K)
pPressure (Pa)

Reimplemented from GibbsExcessVPSSTP.

Definition at line 618 of file IonsFromNeutralVPSSTP.cpp.

References Phase::density(), IonsFromNeutralVPSSTP::neutralMoleculePhase_, Phase::setDensity(), VPStandardStateTP::setState_TP(), and ThermoPhase::setState_TP().

Referenced by IonsFromNeutralVPSSTP::setPressure(), and IonsFromNeutralVPSSTP::setTemperature().

void calcIonMoleFractions ( doublereal *const  mf) const
virtual

Calculate ion mole fractions from neutral molecule mole fractions.

Parameters
mfDump the mole fractions into this vector.

Definition at line 641 of file IonsFromNeutralVPSSTP.cpp.

References DATA_PTR, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, Phase::getMoleFractions(), Phase::m_kk, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, and IonsFromNeutralVPSSTP::numNeutralMoleculeSpecies_.

void calcNeutralMoleculeMoleFractions ( ) const
virtual

Calculate neutral molecule mole fractions.

This routine calculates the neutral molecule mole fraction given the vector of ion mole fractions, i.e., the mole fractions from this ThermoPhase. Note, this routine basically assumes that there is charge neutrality. If there isn't, then it wouldn't make much sense.

for the case of cIonSolnType_SINGLEANION, some slough in the charge neutrality is allowed. The cation number is followed, while the difference in charge neutrality is dumped into the anion mole number to fix the imbalance.

Definition at line 692 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, AssertTrace, IonsFromNeutralVPSSTP::cationList_, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, Cantera::fp2str(), IonsFromNeutralVPSSTP::ionSolnType_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, IonsFromNeutralVPSSTP::moleFractionsTmp_, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, Cantera::npos, IonsFromNeutralVPSSTP::numNeutralMoleculeSpecies_, IonsFromNeutralVPSSTP::numPassThroughSpecies_, and IonsFromNeutralVPSSTP::passThroughList_.

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

void setMassFractions ( const doublereal *const  y)
virtual

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

Parameters
yArray of unnormalized mass fraction values (input). Must have a length greater than or equal to the number of species.
yInput vector of mass fractions. Length is m_kk.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 918 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), DATA_PTR, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, GibbsExcessVPSSTP::setMassFractions(), and Phase::setMoleFractions().

void setMassFractions_NoNorm ( const doublereal *const  y)
virtual

Set the mass fractions to the specified values without normalizing.

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

Parameters
yInput vector of mass fractions. Length is m_kk.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 925 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), DATA_PTR, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, GibbsExcessVPSSTP::setMassFractions_NoNorm(), and Phase::setMoleFractions().

void setMoleFractions ( const doublereal *const  x)
virtual

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

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

Reimplemented from GibbsExcessVPSSTP.

Definition at line 932 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), DATA_PTR, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, Phase::setMoleFractions(), and GibbsExcessVPSSTP::setMoleFractions().

void setMoleFractions_NoNorm ( const doublereal *const  x)
virtual

Set the mole fractions to the specified values without normalizing.

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

Parameters
xInput vector of mole fractions. Length is m_kk.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 939 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), DATA_PTR, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, Phase::setMoleFractions_NoNorm(), and GibbsExcessVPSSTP::setMoleFractions_NoNorm().

void setConcentrations ( const doublereal *const  c)
virtual

Set the concentrations to the specified values within the phase.

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

Reimplemented from GibbsExcessVPSSTP.

Definition at line 947 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), DATA_PTR, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, GibbsExcessVPSSTP::setConcentrations(), and Phase::setMoleFractions().

void constructPhaseFile ( std::string  inputFile,
std::string  id 
)

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. Initialization of an IonsFromNeutralVPSSTP phase using an xml file

This routine is a precursor to initThermo(XML_Node*) routine, which does most of the work.

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 will be used.

Definition at line 979 of file IonsFromNeutralVPSSTP.cpp.

References XML_Node::build(), IonsFromNeutralVPSSTP::constructPhaseXML(), XML_Node::copy(), Cantera::findInputFile(), Cantera::findXMLPhase(), and Phase::xml().

Referenced by IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP().

void constructPhaseXML ( XML_Node phaseNode,
std::string  id 
)

Import and initialize an IonsFromNeutralVPSSTP phase specification in an XML tree into the current object.

Here we read an XML description of the phase. We import descriptions of the elements that make up the species in a phase. We import information about the species, including their reference state thermodynamic polynomials. We then freeze the state of the species.

Then, we read the species molar volumes from the xml tree to finish the initialization.

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.

Definition at line 1037 of file IonsFromNeutralVPSSTP.cpp.

References XML_Node::attrib(), XML_Node::child(), Cantera::get_XML_Node(), XML_Node::hasChild(), XML_Node::id(), Cantera::importPhase(), Cantera::lowercase(), IonsFromNeutralVPSSTP::neutralMoleculePhase_, Cantera::newPhase(), and Phase::size().

Referenced by IonsFromNeutralVPSSTP::constructPhaseFile(), IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(), and Cantera::newPhase().

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. The base class implementation does nothing, and subclasses that do not require initialization do not need to overload this method. When importing a CTML phase description, this method is called just prior to returning from function importPhase.

See Also
importCTML.cpp

Reimplemented from GibbsExcessVPSSTP.

Definition at line 1119 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::initLengths(), and GibbsExcessVPSSTP::initThermo().

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

Import and initialize a ThermoPhase object.

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 VPStandardStateTP.

Definition at line 1199 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, Phase::charge(), Phase::elementNames(), Cantera::factorOverlap(), IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, IonsFromNeutralVPSSTP::indexSecondSpecialSpecies_, IonsFromNeutralVPSSTP::indexSpecialSpecies_, VPStandardStateTP::initThermoXML(), Phase::m_kk, Phase::nAtoms(), Phase::nElements(), IonsFromNeutralVPSSTP::neutralMoleculePhase_, Cantera::npos, IonsFromNeutralVPSSTP::numAnionSpecies_, IonsFromNeutralVPSSTP::numCationSpecies_, IonsFromNeutralVPSSTP::numNeutralMoleculeSpecies_, IonsFromNeutralVPSSTP::numPassThroughSpecies_, IonsFromNeutralVPSSTP::passThroughList_, and PDSS_IonsFromNeutral::specialSpecies_.

void initLengths ( )
private
void s_update_lnActCoeff ( ) const
private
void s_update_dlnActCoeffdT ( ) const
private
void s_update_dlnActCoeff ( ) const
private

Update the change in the ln activity coefficients.

This function will be called to update the internally stored change of the natural logarithm of the activity coefficients w.r.t a change in state (temp, mole fraction, etc)

void s_update_dlnActCoeff_dlnX_diag ( ) const
private
void s_update_dlnActCoeff_dlnN_diag ( ) const
private

Update the derivative of the log of the activity coefficients wrt log(number of moles) - diagonal components.

This function will be called to update the internally stored derivative of the natural logarithm of the activity coefficients wrt logarithm of the number of moles of given species.

Definition at line 1604 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, DATA_PTR, GibbsExcessVPSSTP::dlnActCoeffdlnN_diag_, IonsFromNeutralVPSSTP::dlnActCoeffdlnN_diag_NeutralMolecule_, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, VPStandardStateTP::getdlnActCoeffdlnN_diag(), IonsFromNeutralVPSSTP::ionSolnType_, Phase::m_kk, IonsFromNeutralVPSSTP::neutralMoleculePhase_, IonsFromNeutralVPSSTP::numPassThroughSpecies_, and IonsFromNeutralVPSSTP::passThroughList_.

Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffdlnN_diag().

void s_update_dlnActCoeff_dlnN ( ) const
private
doublereal err ( std::string  msg) const
private

Error function.

Print an error string and exit

Parameters
msgMessage to be printed

Definition at line 959 of file IonsFromNeutralVPSSTP.cpp.

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

void calcDensity ( )
protectedvirtualinherited

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

The formula for this is

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

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

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

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

Reimplemented from VPStandardStateTP.

Definition at line 186 of file GibbsExcessVPSSTP.cpp.

References GibbsExcessVPSSTP::getPartialMolarVolumes(), Phase::m_kk, Phase::meanMolecularWeight(), GibbsExcessVPSSTP::moleFractions_, and Phase::setDensity().

Referenced by GibbsExcessVPSSTP::setState_TP().

void getActivityConcentrations ( doublereal *  c) const
virtualinherited

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. Note that they may or may not have units of concentration — they might be partial pressures, mole fractions, or surface coverages, for example.

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 226 of file GibbsExcessVPSSTP.cpp.

References GibbsExcessVPSSTP::getActivities().

doublereal standardConcentration ( size_t  k = 0) const
virtualinherited

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

In many cases, this quantity will be the same for all species in a phase - for example, for an ideal gas \( C^0_k = P/\hat R T \). For this reason, this method returns a single value, instead of an array. However, for phases in which the standard concentration is species-specific (e.g. surface species of different sizes), this method may be called with an optional parameter indicating the species.

The standard concentration for defaulted to 1. In other words the activity concentration is assumed to be 1.

Parameters
kspecies index. Defaults to zero.

Reimplemented from ThermoPhase.

Reimplemented in PseudoBinaryVPSSTP.

Definition at line 232 of file GibbsExcessVPSSTP.cpp.

doublereal logStandardConc ( size_t  k = 0) const
virtualinherited

Returns the natural logarithm of the standard concentration of the kth species.

Parameters
kspecies index

Reimplemented from ThermoPhase.

Reimplemented in PseudoBinaryVPSSTP.

Definition at line 237 of file GibbsExcessVPSSTP.cpp.

void getUnitsStandardConc ( double *  uA,
int  k = 0,
int  sizeUA = 6 
) const
virtualinherited

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.

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 343 of file GibbsExcessVPSSTP.cpp.

void getActivities ( doublereal *  ac) const
virtualinherited

Get the array of non-dimensional activities (molality based for this class and classes that derive from it) at the current solution temperature, pressure, and solution concentration.

\[ a_i^\triangle = \gamma_k^{\triangle} \frac{m_k}{m^\triangle} \]

This function must be implemented in derived classes.

Parameters
acOutput vector of molality-based activities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 242 of file GibbsExcessVPSSTP.cpp.

References DATA_PTR, GibbsExcessVPSSTP::getActivityCoefficients(), Phase::getMoleFractions(), Phase::m_kk, and GibbsExcessVPSSTP::moleFractions_.

Referenced by GibbsExcessVPSSTP::getActivityConcentrations(), PseudoBinaryVPSSTP::report(), and MolarityIonicVPSSTP::report().

virtual void getdlnActCoeffdT ( doublereal *  dlnActCoeffdT) const
inlinevirtualinherited

Get the array of temperature derivatives of the log activity coefficients.

This function is a virtual class, but it first appears in GibbsExcessVPSSTP class and derived classes from GibbsExcessVPSSTP.

units = 1/Kelvin

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

Reimplemented in PhaseCombo_Interaction, MixedSolventElectrolyte, MargulesVPSSTP, and RedlichKisterVPSSTP.

Definition at line 347 of file GibbsExcessVPSSTP.h.

References GibbsExcessVPSSTP::err().

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT().

virtual void getdlnActCoeffdlnX ( doublereal *  dlnActCoeffdlnX) const
inlinevirtualinherited

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

This function is a virtual method. For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the concentration-like variable (i.e. number of moles in in a unit volume. ) that represents the standard state. This quantity is to be used in conjunction with derivatives of that concentration-like variable when the derivative of the chemical potential is taken.

units = dimensionless

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

Definition at line 392 of file GibbsExcessVPSSTP.h.

References GibbsExcessVPSSTP::err().

void getElectrochemPotentials ( doublereal *  mu) const
inherited

Get the species electrochemical potentials.

These are partial molar quantities. This method adds a term \( Fz_k \phi_k \) to the to each chemical potential.

Units: J/kmol

Parameters
muoutput vector containing the species electrochemical potentials. Length: m_kk.

Definition at line 269 of file GibbsExcessVPSSTP.cpp.

References Phase::charge(), ThermoPhase::electricPotential(), ThermoPhase::getChemPotentials(), and Phase::m_kk.

void getPartialMolarVolumes ( doublereal *  vbar) const
virtualinherited

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

Units: m^3/kmol.

Frequently, for this class of thermodynamics representations, the excess Volume due to mixing is zero. Here, we set it as a default. It may be overridden in derived classes.

Parameters
vbarOutput vector of species partial molar volumes. Length = m_kk. units are m^3/kmol.

Reimplemented from ThermoPhase.

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

Definition at line 292 of file GibbsExcessVPSSTP.cpp.

References VPStandardStateTP::getStandardVolumes().

Referenced by GibbsExcessVPSSTP::calcDensity().

double checkMFSum ( const doublereal *const  x) const
protectedinherited

utility routine to check mole fraction sum

Parameters
xvector of mole fractions.

Definition at line 311 of file GibbsExcessVPSSTP.cpp.

References Cantera::fp2str(), and Phase::m_kk.

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

Reimplemented from ThermoPhase.

Definition at line 163 of file VPStandardStateTP.cpp.

References Cantera::cSS_CONVENTION_VPSS.

void getChemPotentials_RT ( doublereal *  mu) const
virtualinherited

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

\( \mu_k / \hat R T \). Units: unitless

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

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

Reimplemented from ThermoPhase.

Definition at line 194 of file VPStandardStateTP.cpp.

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

void getStandardChemPotentials ( doublereal *  mu) const
virtualinherited

Get the array of chemical potentials at unit activity.

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

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

Reimplemented from ThermoPhase.

Definition at line 206 of file VPStandardStateTP.cpp.

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

Referenced by MolarityIonicVPSSTP::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), IdealMolalSoln::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and MolalityVPSSTP::reportCSV().

void getEnthalpy_RT ( doublereal *  hrt) const
inlinevirtualinherited
void getEntropy_R ( doublereal *  sr) const
virtualinherited
void getGibbs_RT ( doublereal *  grt) const
inlinevirtualinherited

Get the nondimensional Gibbs functions for the species at their standard states of solution 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 246 of file VPStandardStateTP.cpp.

References VPSSMgr::getGibbs_RT(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

Referenced by VPStandardStateTP::getStandardChemPotentials().

void getPureGibbs ( doublereal *  gpure) const
inlinevirtualinherited

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

(Note resolved at this level)

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

Reimplemented from ThermoPhase.

Definition at line 253 of file VPStandardStateTP.cpp.

References VPSSMgr::getStandardChemPotentials(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

void getIntEnergy_RT ( doublereal *  urt) const
virtualinherited

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

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

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

Reimplemented from ThermoPhase.

Definition at line 259 of file VPStandardStateTP.cpp.

References VPSSMgr::getIntEnergy_RT(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

Referenced by IdealSolnGasVPSS::getPartialMolarIntEnergies().

void getCp_R ( doublereal *  cpr) const
virtualinherited

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

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

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

Reimplemented from ThermoPhase.

Definition at line 265 of file VPStandardStateTP.cpp.

References VPSSMgr::getCp_R(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

Referenced by IdealSolnGasVPSS::getPartialMolarCp(), MolarityIonicVPSSTP::getPartialMolarCp(), RedlichKisterVPSSTP::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarCp(), MixedSolventElectrolyte::getPartialMolarCp(), PhaseCombo_Interaction::getPartialMolarCp(), IdealMolalSoln::getPartialMolarCp(), DebyeHuckel::getPartialMolarCp(), and HMWSoln::getPartialMolarCp().

void getStandardVolumes ( doublereal *  vol) const
virtualinherited

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

units = m^3 / kmol

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

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

Reimplemented from ThermoPhase.

Definition at line 271 of file VPStandardStateTP.cpp.

References VPSSMgr::getStandardVolumes(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

Referenced by IdealSolnGasVPSS::getPartialMolarVolumes(), MolarityIonicVPSSTP::getPartialMolarVolumes(), GibbsExcessVPSSTP::getPartialMolarVolumes(), RedlichKisterVPSSTP::getPartialMolarVolumes(), MargulesVPSSTP::getPartialMolarVolumes(), MixedSolventElectrolyte::getPartialMolarVolumes(), IdealMolalSoln::getPartialMolarVolumes(), PhaseCombo_Interaction::getPartialMolarVolumes(), DebyeHuckel::getPartialMolarVolumes(), HMWSoln::getPartialMolarVolumes(), and HMWSoln::standardConcentration().

doublereal pressure ( ) const
inlinevirtualinherited

Returns the current pressure of the phase.

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

Returns
return the pressure in pascals.

Reimplemented from ThermoPhase.

Definition at line 340 of file VPStandardStateTP.h.

References VPStandardStateTP::m_Pcurrent.

Referenced by IdealSolnGasVPSS::intEnergy_mole(), IonsFromNeutralVPSSTP::intEnergy_mole(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), MolalityVPSSTP::reportCSV(), IonsFromNeutralVPSSTP::setTemperature(), and IdealSolnGasVPSS::standardConcentration().

void _updateStandardStateThermo ( ) const
protectedvirtualinherited

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

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

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

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

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

Definition at line 517 of file VPStandardStateTP.cpp.

References AssertThrowMsg, VPStandardStateTP::m_Pcurrent, VPStandardStateTP::m_Plast_ss, VPStandardStateTP::m_Tlast_ss, VPStandardStateTP::m_VPSS_ptr, VPSSMgr::setState_TP(), and Phase::temperature().

Referenced by IdealMolalSoln::getActivities(), DebyeHuckel::getActivities(), DebyeHuckel::getMolalityActivityCoefficients(), DebyeHuckel::setState_TP(), and VPStandardStateTP::updateStandardStateThermo().

void updateStandardStateThermo ( ) const
virtualinherited

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

If m_useTmpStandardStateStorage is true, this function must be called for every call to functions in this class. It checks to see whether the temperature or pressure has changed and thus the ss thermodynamics functions for all of the species must be recalculated.

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

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

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

Definition at line 527 of file VPStandardStateTP.cpp.

References VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::m_Pcurrent, VPStandardStateTP::m_Plast_ss, VPStandardStateTP::m_Tlast_ss, and Phase::temperature().

Referenced by IdealSolnGasVPSS::cp_mole(), IdealSolnGasVPSS::enthalpy_mole(), IdealSolnGasVPSS::entropy_mole(), HMWSoln::getActivities(), VPStandardStateTP::getCp_R(), VPStandardStateTP::getCp_R_ref(), VPStandardStateTP::getEnthalpy_RT(), VPStandardStateTP::getEnthalpy_RT_ref(), VPStandardStateTP::getEntropy_R(), VPStandardStateTP::getEntropy_R_ref(), VPStandardStateTP::getGibbs_ref(), VPStandardStateTP::getGibbs_RT(), VPStandardStateTP::getGibbs_RT_ref(), VPStandardStateTP::getIntEnergy_RT(), VPStandardStateTP::getPureGibbs(), VPStandardStateTP::getStandardVolumes(), VPStandardStateTP::getStandardVolumes_ref(), HMWSoln::getUnscaledMolalityActivityCoefficients(), IdealSolnGasVPSS::setPressure(), VPStandardStateTP::setPressure(), VPStandardStateTP::setState_TP(), IdealMolalSoln::setState_TP(), GibbsExcessVPSSTP::setState_TP(), HMWSoln::setState_TP(), VPStandardStateTP::setTemperature(), IdealSolnGasVPSS::setToEquilState(), MolalityVPSSTP::setToEquilState(), and HMWSoln::setToEquilState().

void getEnthalpy_RT_ref ( doublereal *  hrt) const
virtualinherited

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

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

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

Reimplemented from ThermoPhase.

Definition at line 286 of file VPStandardStateTP.cpp.

References VPSSMgr::getEnthalpy_RT_ref(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

void getGibbs_RT_ref ( doublereal *  grt) const
virtualinherited

Returns the vector of nondimensional Gibbs free energies of the reference state at the current temperature of the solution and the reference pressure for the species.

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

Reimplemented from ThermoPhase.

Definition at line 297 of file VPStandardStateTP.cpp.

References VPSSMgr::getGibbs_RT_ref(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

void getGibbs_ref ( doublereal *  g) const
virtualinherited

Returns the vector of the gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species. units = J/kmol

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

Reimplemented from ThermoPhase.

Definition at line 312 of file VPStandardStateTP.cpp.

References VPSSMgr::getGibbs_ref(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

void getEntropy_R_ref ( doublereal *  er) const
virtualinherited

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

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

Reimplemented from ThermoPhase.

Definition at line 329 of file VPStandardStateTP.cpp.

References VPSSMgr::getEntropy_R_ref(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

void getCp_R_ref ( doublereal *  cprt) const
virtualinherited

Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for the species.

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

Reimplemented from ThermoPhase.

Definition at line 341 of file VPStandardStateTP.cpp.

References VPSSMgr::getCp_R_ref(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

void getStandardVolumes_ref ( doublereal *  vol) const
virtualinherited

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 from ThermoPhase.

Definition at line 353 of file VPStandardStateTP.cpp.

References VPSSMgr::getStandardVolumes_ref(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

virtual void setParametersFromXML ( const XML_Node eosdata)
inlinevirtualinherited

Set equation of state parameter values from XML entries.

The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file. They are not normally used in application programs. To see how they are used, see files importCTML.cpp and ThermoFactory.cpp. This method is called by function importPhase in file importCTML.cpp when processing a phase definition in an input file. It should be overloaded in subclasses to set any parameters that are specific to that particular phase model.

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

Reimplemented from ThermoPhase.

Reimplemented in HMWSoln, DebyeHuckel, IdealMolalSoln, and IdealSolnGasVPSS.

Definition at line 521 of file VPStandardStateTP.h.

Referenced by IdealSolnGasVPSS::setParametersFromXML().

void setVPSSMgr ( VPSSMgr vp_ptr)
inherited

set the VPSS Mgr

Parameters
vp_ptrPointer to the manager

Definition at line 376 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_VPSS_ptr.

Referenced by Cantera::importPhase().

VPSSMgr * provideVPSSMgr ( )
inherited

Return a pointer to the VPSSMgr for this phase.

Returns
Returns a pointer to the VPSSMgr for this phase

Definition at line 498 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_VPSS_ptr.

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

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 doublereal isothermalCompressibility ( ) const
inlinevirtualinherited

Returns the isothermal compressibility. Units: 1/Pa.

The isothermal compressibility is defined as

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

or

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

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, IdealMolalSoln, MetalSHEelectrons, PureFluidPhase, FixedChemPotSSTP, MineralEQ3, StoichSubstanceSSTP, WaterSSTP, RedlichKwongMFTP, and IdealSolnGasVPSS.

Definition at line 348 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by SingleSpeciesTP::cv_mole().

virtual doublereal thermalExpansionCoeff ( ) const
inlinevirtualinherited

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 in HMWSoln, DebyeHuckel, IdealGasPhase, IdealMolalSoln, MetalSHEelectrons, PureFluidPhase, FixedChemPotSSTP, MineralEQ3, StoichSubstanceSSTP, and WaterSSTP.

Definition at line 360 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by SingleSpeciesTP::cv_mole().

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().

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 getPartialMolarIntEnergies ( doublereal *  ubar) const
inlinevirtualinherited

Return an array of partial molar internal energies for the species in the mixture.

Units: J/kmol.

Parameters
ubarOutput vector of species partial molar internal energies. Length = m_kk. units are J/kmol.

Reimplemented in IdealGasPhase, RedlichKwongMFTP, SingleSpeciesTP, IdealSolnGasVPSS, and PureFluidPhase.

Definition at line 650 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MolalityVPSSTP::reportCSV(), and ThermoPhase::reportCSV().

virtual void getPartialMolarCp ( doublereal *  cpbar) const
inlinevirtualinherited

Return an array of partial molar heat capacities for the species in the mixture.

Units: J/kmol/K

Parameters
cpbarOutput vector of species partial molar heat capacities at constant pressure. Length = m_kk. units are J/kmol/K.

Reimplemented in HMWSoln, DebyeHuckel, LatticePhase, IdealMolalSoln, IdealSolidSolnPhase, IdealGasPhase, PhaseCombo_Interaction, MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, LatticeSolidPhase, RedlichKwongMFTP, SingleSpeciesTP, MolarityIonicVPSSTP, IdealSolnGasVPSS, SurfPhase, and PureFluidPhase.

Definition at line 661 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by IonsFromNeutralVPSSTP::cp_mole(), IonsFromNeutralVPSSTP::cv_mole(), MolalityVPSSTP::reportCSV(), and ThermoPhase::reportCSV().

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 getIntEnergy_RT_ref ( doublereal *  urt) const
inlinevirtualinherited

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 in IdealSolidSolnPhase, IdealGasPhase, FixedChemPotSSTP, MetalSHEelectrons, MineralEQ3, and StoichSubstanceSSTP.

Definition at line 879 of file ThermoPhase.h.

References ThermoPhase::err().

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_TPX ( doublereal  t,
doublereal  p,
const doublereal *  x 
)
virtualinherited

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

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

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

Reimplemented in SingleSpeciesTP, and MixtureFugacityTP.

Definition at line 174 of file ThermoPhase.cpp.

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

Referenced by MultiTransport::getMassFluxes(), DustyGasTransport::getMolarFluxes(), MultiPhase::setMoles(), and MultiPhase::setPhaseMoleFractions().

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 first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

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

Definition at line 181 of file ThermoPhase.cpp.

References Phase::setMoleFractionsByName(), 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 first before the pressure is set. 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 188 of file ThermoPhase.cpp.

References ThermoPhase::err(), Phase::nSpecies(), Cantera::parseCompString(), CanteraError::save(), Phase::setMoleFractionsByName(), ThermoPhase::setPressure(), Phase::setTemperature(), and Phase::speciesName().

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 first before the pressure is set. 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 206 of file ThermoPhase.cpp.

References Phase::setMassFractions(), 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 first before the pressure is set. 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 214 of file ThermoPhase.cpp.

References Phase::setMassFractionsByName(), 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 first before the pressure is set. 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 222 of file ThermoPhase.cpp.

References ThermoPhase::err(), Phase::nSpecies(), Cantera::parseCompString(), CanteraError::save(), Phase::setMassFractionsByName(), ThermoPhase::setPressure(), Phase::setTemperature(), and Phase::speciesName().

void setState_PX ( doublereal  p,
doublereal *  x 
)
inherited

Set the pressure (Pa) and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

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

Definition at line 249 of file ThermoPhase.cpp.

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

Referenced by vcs_VolPhase::_updateMoleFractionDependencies(), IdealSolnGasVPSS::setToEquilState(), RedlichKwongMFTP::setToEquilState(), IdealGasPhase::setToEquilState(), and IdealSolidSolnPhase::setToEquilState().

void setState_PY ( doublereal  p,
doublereal *  y 
)
inherited

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

Note, the temperature is held constant during this operation. Note, the mass fractions are set first before the pressure is set. 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 256 of file ThermoPhase.cpp.

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

void setState_HP ( doublereal  h,
doublereal  p,
doublereal  tol = 1.e-4 
)
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. Defaults to 1.0E-4

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 263 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

Referenced by FlowReactor::updateState(), and ConstPressureReactor::updateState().

void setState_UV ( doublereal  u,
doublereal  v,
doublereal  tol = 1.e-4 
)
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. Defaults to 1.0E-4

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 270 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

Referenced by Reactor::updateState().

void setState_SP ( doublereal  s,
doublereal  p,
doublereal  tol = 1.e-4 
)
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. Defaults to 1.0E-4

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 546 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

void setState_SV ( doublereal  s,
doublereal  v,
doublereal  tol = 1.e-4 
)
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. Defaults to 1.0E-4

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 553 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

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().

virtual doublereal satTemperature ( doublereal  p) const
inlinevirtualinherited

Return the saturation temperature given the pressure.

Parameters
pPressure (Pa)

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, and PureFluidPhase.

Definition at line 1267 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal satPressure ( doublereal  t) const
inlinevirtualinherited

Return the saturation pressure given the temperature.

Parameters
tTemperature (Kelvin)

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, PureFluidPhase, and WaterSSTP.

Definition at line 1276 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal vaporFraction ( ) const
inlinevirtualinherited

Return the fraction of vapor at the current conditions.

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, PureFluidPhase, and WaterSSTP.

Definition at line 1282 of file ThermoPhase.h.

References ThermoPhase::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 in HMWSoln, DebyeHuckel, SingleSpeciesTP, and PureFluidPhase.

Definition at line 1292 of file ThermoPhase.h.

References ThermoPhase::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 in HMWSoln, DebyeHuckel, SingleSpeciesTP, and PureFluidPhase.

Definition at line 1301 of file ThermoPhase.h.

References ThermoPhase::err().

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().

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

Set the equation of state parameters.

The number and meaning of these depends on the subclass.

Parameters
nnumber of parameters
carray of n coefficients

Reimplemented in HMWSoln, DebyeHuckel, LatticePhase, IdealMolalSoln, SingleSpeciesTP, FixedChemPotSSTP, electrodeElectron, MineralEQ3, MetalSHEelectrons, StoichSubstanceSSTP, StoichSubstance, ConstDensityThermo, and SurfPhase.

Definition at line 1451 of file ThermoPhase.h.

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

Get the equation of state parameters in a vector.

The number and meaning of these depends on the subclass.

Parameters
nnumber of parameters
carray of n coefficients

Reimplemented in HMWSoln, DebyeHuckel, LatticePhase, IdealMolalSoln, SingleSpeciesTP, FixedChemPotSSTP, MineralEQ3, MetalSHEelectrons, StoichSubstanceSSTP, StoichSubstance, and ConstDensityThermo.

Definition at line 1462 of file ThermoPhase.h.

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().

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 getMassFractions ( doublereal *const  y) const
inherited
const doublereal* massFractions ( ) const
inlineinherited
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.

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().

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

IonSolnType_enumType ionSolnType_
protected
size_t numNeutralMoleculeSpecies_
protected
size_t indexSpecialSpecies_
protected

Index of special species.

Definition at line 763 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initThermoXML(), and IonsFromNeutralVPSSTP::operator=().

size_t indexSecondSpecialSpecies_
protected

Index of special species.

Definition at line 766 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initThermoXML(), and IonsFromNeutralVPSSTP::operator=().

std::vector<double> fm_neutralMolec_ions_
protected
std::vector<size_t> fm_invert_ionForNeutral
protected

Mapping between ion species and neutral molecule for quick invert.

fm_invert_ionForNeutral returns vector of int. Each element represents an ionic species and stores the value of the corresponding neutral molecule

For the case of fm_invert_simple_ = true, we assume that there is a quick way to invert the formula matrix so that we can quickly calculate the neutral molecule mole fraction given the ion mole fraction vector.

We assume that for a selected set of ion species, that that ion is only in the neutral molecule, jNeut.

therefore,

NeutralMolecMoleFractions_[jNeut] += moleFractions_[i_ion] / fmij;

where fmij is the number of ions in neutral molecule jNeut.

Thus, we formulate the neutral molecule mole fraction NeutralMolecMoleFractions_[] vector from this association. We further assume that there are no other associations. If fm_invert_simple_ is not true, then we need to do a formal inversion which takes a great deal of time and is not currently implemented.

Definition at line 805 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), IonsFromNeutralVPSSTP::getChemPotentials(), IonsFromNeutralVPSSTP::getDissociationCoeffs(), IonsFromNeutralVPSSTP::getdlnActCoeffds(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), IonsFromNeutralVPSSTP::initLengths(), IonsFromNeutralVPSSTP::initThermoXML(), IonsFromNeutralVPSSTP::operator=(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag(), IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

std::vector<doublereal> NeutralMolecMoleFractions_
mutableprotected
std::vector<size_t> cationList_
protected
int numCationSpecies_
protected

Number of cation species.

Definition at line 815 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initThermoXML(), and IonsFromNeutralVPSSTP::operator=().

std::vector<size_t> anionList_
protected
int numAnionSpecies_
protected

Number of anion species.

Definition at line 821 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initThermoXML(), and IonsFromNeutralVPSSTP::operator=().

std::vector<size_t> passThroughList_
protected
size_t numPassThroughSpecies_
protected
ThermoPhase* neutralMoleculePhase_
bool IOwnNThermoPhase_
private

If true then we own the underlying neutral Molecule Phase.

If this is false, then the neutral molecule phase is considered as a shallow pointer.

Definition at line 849 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(), IonsFromNeutralVPSSTP::operator=(), and IonsFromNeutralVPSSTP::~IonsFromNeutralVPSSTP().

std::vector<doublereal> moleFractionsTmp_
mutableprivate
std::vector<doublereal> muNeutralMolecule_
mutableprivate

Storage vector for the neutral molecule chemical potentials.

This vector is used as a temporary storage area when calculating the ion chemical potentials.

Units = Joules/kmol Length = numNeutralMoleculeSpecies_

Definition at line 862 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::getChemPotentials(), IonsFromNeutralVPSSTP::initLengths(), and IonsFromNeutralVPSSTP::operator=().

std::vector<doublereal> lnActCoeff_NeutralMolecule_
mutableprivate

Storage vector for the neutral molecule ln activity coefficients.

This vector is used as a temporary storage area when calculating the ion chemical potentials and activity coefficients

Units = none Length = numNeutralMoleculeSpecies_

Definition at line 872 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::getChemPotentials(), IonsFromNeutralVPSSTP::initLengths(), IonsFromNeutralVPSSTP::operator=(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

std::vector<doublereal> dlnActCoeffdT_NeutralMolecule_
mutableprivate

Storage vector for the neutral molecule d ln activity coefficients dT.

This vector is used as a temporary storage area when calculating the ion derivatives

Units = 1/Kelvin Length = numNeutralMoleculeSpecies_

Definition at line 882 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initLengths(), IonsFromNeutralVPSSTP::operator=(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT().

std::vector<doublereal> dlnActCoeffdlnX_diag_NeutralMolecule_
mutableprivate

Storage vector for the neutral molecule d ln activity coefficients dX - diagonal component.

This vector is used as a temporary storage area when calculating the ion derivatives

Units = none Length = numNeutralMoleculeSpecies_

Definition at line 891 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initLengths(), IonsFromNeutralVPSSTP::operator=(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag().

std::vector<doublereal> dlnActCoeffdlnN_diag_NeutralMolecule_
mutableprivate

Storage vector for the neutral molecule d ln activity coefficients dlnN - diagonal component.

This vector is used as a temporary storage area when calculating the ion derivatives

Units = none Length = numNeutralMoleculeSpecies_

Definition at line 900 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initLengths(), IonsFromNeutralVPSSTP::operator=(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag().

Array2D dlnActCoeffdlnN_NeutralMolecule_
mutableprivate

Storage vector for the neutral molecule d ln activity coefficients dlnN.

This vector is used as a temporary storage area when calculating the ion derivatives

Units = none Length = numNeutralMoleculeSpecies_

Definition at line 909 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initLengths(), IonsFromNeutralVPSSTP::operator=(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN().

std::vector<doublereal> moleFractions_
mutableprotectedinherited

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

This vector is kept up-to-date when the setState functions are called. Therefore, it may be considered to be an independent variable.

Note in order to do this, the setState functions are redefined to always keep this vector current.

Definition at line 601 of file GibbsExcessVPSSTP.h.

Referenced by GibbsExcessVPSSTP::calcDensity(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), PseudoBinaryVPSSTP::calcPseudoBinaryMoleFractions(), MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), RedlichKisterVPSSTP::cp_mole(), MargulesVPSSTP::cp_mole(), MixedSolventElectrolyte::cp_mole(), PhaseCombo_Interaction::cp_mole(), 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(), GibbsExcessVPSSTP::getActivities(), MolarityIonicVPSSTP::getChemPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), RedlichKisterVPSSTP::getdlnActCoeffdlnN_diag(), IonsFromNeutralVPSSTP::getdlnActCoeffds(), PhaseCombo_Interaction::getdlnActCoeffds(), MargulesVPSSTP::getdlnActCoeffds(), MixedSolventElectrolyte::getdlnActCoeffds(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarVolumes(), MixedSolventElectrolyte::getPartialMolarVolumes(), PhaseCombo_Interaction::getPartialMolarVolumes(), PseudoBinaryVPSSTP::initLengths(), GibbsExcessVPSSTP::initLengths(), IonsFromNeutralVPSSTP::initLengths(), GibbsExcessVPSSTP::initThermo(), GibbsExcessVPSSTP::operator=(), 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(), RedlichKisterVPSSTP::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(), GibbsExcessVPSSTP::setConcentrations(), GibbsExcessVPSSTP::setMassFractions(), GibbsExcessVPSSTP::setMassFractions_NoNorm(), GibbsExcessVPSSTP::setMoleFractions(), and GibbsExcessVPSSTP::setMoleFractions_NoNorm().

std::vector<doublereal> lnActCoeff_Scaled_
mutableprotectedinherited
std::vector<doublereal> dlnActCoeffdT_Scaled_
mutableprotectedinherited

Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species.

Definition at line 610 of file GibbsExcessVPSSTP.h.

Referenced by PhaseCombo_Interaction::getdlnActCoeffds(), RedlichKisterVPSSTP::getdlnActCoeffds(), MargulesVPSSTP::getdlnActCoeffds(), MixedSolventElectrolyte::getdlnActCoeffds(), RedlichKisterVPSSTP::getdlnActCoeffdT(), MargulesVPSSTP::getdlnActCoeffdT(), MixedSolventElectrolyte::getdlnActCoeffdT(), PhaseCombo_Interaction::getdlnActCoeffdT(), MolarityIonicVPSSTP::getPartialMolarCp(), RedlichKisterVPSSTP::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarCp(), MixedSolventElectrolyte::getPartialMolarCp(), PhaseCombo_Interaction::getPartialMolarCp(), MolarityIonicVPSSTP::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), RedlichKisterVPSSTP::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), MixedSolventElectrolyte::getPartialMolarEnthalpies(), PhaseCombo_Interaction::getPartialMolarEnthalpies(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), GibbsExcessVPSSTP::initLengths(), GibbsExcessVPSSTP::operator=(), PhaseCombo_Interaction::s_update_dlnActCoeff_dT(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), MixedSolventElectrolyte::s_update_dlnActCoeff_dT(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT().

std::vector<doublereal> d2lnActCoeffdT2_Scaled_
mutableprotectedinherited
std::vector<doublereal> dlnActCoeffdlnN_diag_
mutableprotectedinherited
std::vector<doublereal> dlnActCoeffdlnX_diag_
mutableprotectedinherited
Array2D dlnActCoeffdlnN_
mutableprotectedinherited
std::vector<doublereal> m_pp
mutableprotectedinherited
doublereal m_Pcurrent
protectedinherited
doublereal m_Tlast_ss
mutableprotectedinherited

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

Definition at line 609 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::operator=(), and VPStandardStateTP::updateStandardStateThermo().

doublereal m_Plast_ss
mutableprotectedinherited

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

Definition at line 613 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::operator=(), and VPStandardStateTP::updateStandardStateThermo().

doublereal m_P0
protectedinherited

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

  • defaults to OneAtm

Definition at line 619 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::operator=().

VPSSMgr* m_VPSS_ptr
mutableprotectedinherited
std::vector<PDSS*> m_PDSS_storage
protectedinherited

Storage for the PDSS objects for the species.

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

Definition at line 634 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::initThermo(), VPStandardStateTP::initThermoXML(), VPStandardStateTP::operator=(), and VPStandardStateTP::~VPStandardStateTP().

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: