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Cantera
2.0
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Class StoichSubstanceSSTP represents a stoichiometric (fixed composition) incompressible substance. More...
#include <StoichSubstanceSSTP.h>
Public Member Functions | |
| StoichSubstanceSSTP () | |
| Default constructor for the StoichSubstanceSSTP class. | |
| StoichSubstanceSSTP (std::string infile, std::string id="") | |
| Construct and initialize a StoichSubstanceSSTP ThermoPhase object directly from an ASCII input file. | |
| StoichSubstanceSSTP (XML_Node &phaseRef, std::string id="") | |
| Construct and initialize a StoichSubstanceSSTP ThermoPhase object directly from an XML database. | |
| StoichSubstanceSSTP (const StoichSubstanceSSTP &right) | |
| Copy constructor. | |
| StoichSubstanceSSTP & | operator= (const StoichSubstanceSSTP &right) |
| Assignment operator. | |
| virtual | ~StoichSubstanceSSTP () |
| Destructor for the routine (virtual) | |
| ThermoPhase * | duplMyselfAsThermoPhase () const |
| Duplication function. | |
| doublereal | _RT () const |
| Return the Gas Constant multiplied by the current temperature. | |
| XML_Node & | xml () |
| 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_fp & | molecularWeights () const |
| Return a const reference to the internal vector of molecular weights. | |
| doublereal | size (size_t k) const |
| This routine returns the size of species k. | |
| doublereal | charge (size_t k) const |
| Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. | |
| doublereal | chargeDensity () const |
| Charge density [C/m^3]. | |
| size_t | nDim () const |
| Returns the number of spatial dimensions (1, 2, or 3) | |
| void | setNDim (size_t ndim) |
| Set the number of spatial dimensions (1, 2, or 3). | |
| virtual void | freezeSpecies () |
| Call when finished adding species. | |
| bool | speciesFrozen () |
| True if freezeSpecies has been called. | |
| virtual bool | ready () const |
| int | stateMFNumber () const |
| Return the State Mole Fraction Number. | |
| void | stateMFChangeCalc (bool forceChange=false) |
| Every time the mole fractions have changed, this routine will increment the stateMFNumber. | |
Utilities | |
| virtual int | eosType () const |
| Equation of state flag. | |
Mechanical Equation of State | |
| virtual doublereal | pressure () const |
| Report the Pressure. Units: Pa. | |
| virtual void | setPressure (doublereal p) |
| Set the pressure at constant temperature. Units: Pa. | |
| virtual doublereal | isothermalCompressibility () const |
| Returns the isothermal compressibility. Units: 1/Pa. | |
| virtual doublereal | thermalExpansionCoeff () const |
| Return the volumetric thermal expansion coefficient. Units: 1/K. | |
Activities, Standard States, and Activity Concentrations | |
This section is largely handled by parent classes, since there is only one species. Therefore, the activity is equal to one. | |
| virtual void | getActivityConcentrations (doublereal *c) const |
| This method returns an array of generalized concentrations. | |
| virtual doublereal | standardConcentration (size_t k=0) const |
| Return the standard concentration for the kth species. | |
| virtual doublereal | logStandardConc (size_t k=0) const |
| Natural logarithm of the standard concentration of the kth species. | |
| virtual void | getStandardChemPotentials (doublereal *mu0) const |
| Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution. | |
| virtual void | getUnitsStandardConc (doublereal *uA, int k=0, int sizeUA=6) const |
| Returns the units of the standard and generalized concentrations. | |
Properties of the Standard State of the Species in the Solution | |
| virtual void | getEnthalpy_RT (doublereal *hrt) const |
| Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution. | |
| virtual void | getEntropy_R (doublereal *sr) const |
| Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution. | |
| virtual void | getGibbs_RT (doublereal *grt) const |
| Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution. | |
| virtual void | getCp_R (doublereal *cpr) const |
| Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution. | |
| virtual void | getIntEnergy_RT (doublereal *urt) const |
| Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution. | |
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 | initThermo () |
| virtual void | initThermoXML (XML_Node &phaseNode, std::string id) |
| Import and initialize a ThermoPhase object using an XML tree. | |
| virtual void | setParameters (int n, doublereal *const c) |
| Set the equation of state parameters. | |
| virtual void | getParameters (int &n, doublereal *const c) const |
| Get the equation of state parameters in a vector. | |
| virtual void | setParametersFromXML (const XML_Node &eosdata) |
| Set equation of state parameter values from XML entries. | |
Molar Thermodynamic Properties of the Solution | |
These functions are resolved at this level, by reference to the partial molar functions and standard state functions for species 0. Derived classes don't need to supply entries for these functions. | |
| doublereal | enthalpy_mole () const |
| Molar enthalpy. Units: J/kmol. | |
| doublereal | intEnergy_mole () const |
| Molar internal energy. Units: J/kmol. | |
| doublereal | entropy_mole () const |
| Molar entropy. Units: J/kmol/K. | |
| doublereal | gibbs_mole () const |
| Molar Gibbs function. Units: J/kmol. | |
| doublereal | cp_mole () const |
| Molar heat capacity at constant pressure. Units: J/kmol/K. | |
| doublereal | cv_mole () const |
| Molar heat capacity at constant volume. Units: J/kmol/K. | |
Activities, Standard State, and Activity Concentrations | |
The activity \(a_k\) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \] The quantity \(\mu_k^0(T)\) is the chemical potential at unit activity, which depends only on temperature. | |
| virtual void | getActivities (doublereal *a) const |
| Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. | |
| virtual void | getActivityCoefficients (doublereal *ac) const |
| Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration. | |
Partial Molar Properties of the Solution | |
These functions are resolved at this level, by reference to the partial molar functions and standard state functions for species 0. Derived classes don't need to supply entries for these functions. | |
| void | getChemPotentials_RT (doublereal *murt) const |
| Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies. | |
| void | getChemPotentials (doublereal *mu) const |
| Get the array of chemical potentials. | |
| void | getElectrochemPotentials (doublereal *mu) const |
| Get the species electrochemical potentials. Units: J/kmol. | |
| void | getPartialMolarEnthalpies (doublereal *hbar) const |
| Get the species partial molar enthalpies. Units: J/kmol. | |
| virtual void | getPartialMolarIntEnergies (doublereal *ubar) const |
| Get the species partial molar internal energies. Units: J/kmol. | |
| void | getPartialMolarEntropies (doublereal *sbar) const |
| Get the species partial molar entropy. Units: J/kmol K. | |
| void | getPartialMolarCp (doublereal *cpbar) const |
| Get the species partial molar Heat Capacities. Units: J/ kmol /K. | |
| void | getPartialMolarVolumes (doublereal *vbar) const |
| Get the species partial molar volumes. Units: m^3/kmol. | |
Properties of the Standard State of the Species in the Solution | |
These functions are the primary way real properties are supplied to derived thermodynamics classes of SingleSpeciesTP. These functions must be supplied in derived classes. They are not resolved at the SingleSpeciesTP level. | |
| void | getPureGibbs (doublereal *gpure) const |
| Get the dimensional Gibbs functions for the standard state of the species at the current T and P. | |
| void | getStandardVolumes (doublereal *vbar) const |
| Get the molar volumes of each species in their standard states at the current T and P of the solution. | |
Thermodynamic Values for the Species Reference State | |
Almost all functions in this group are resolved by this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state thermodynamics The internal energy function is not given by this class, since it would involve a specification of the equation of state. | |
| 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 enthalpies 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 |
| 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. | |
| virtual void | getEntropy_R_ref (doublereal *er) const |
| Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for the species. | |
| virtual void | getCp_R_ref (doublereal *cprt) const |
| Get the nondimensional Gibbs functions for the standard state of the species at the current T and reference pressure for the species. | |
Setting the State | |
These methods set all or part of the thermodynamic state. | |
| void | setState_TPX (doublereal t, doublereal p, const doublereal *x) |
| Set the temperature (K), pressure (Pa), and mole fractions. | |
| void | setState_TPX (doublereal t, doublereal p, compositionMap &x) |
| Set the temperature (K), pressure (Pa), and mole fractions. | |
| void | setState_TPX (doublereal t, doublereal p, const std::string &x) |
| Set the temperature (K), pressure (Pa), and mole fractions. | |
| void | setState_TPY (doublereal t, doublereal p, const doublereal *y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. | |
| void | setState_TPY (doublereal t, doublereal p, compositionMap &y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. | |
| void | setState_TPY (doublereal t, doublereal p, const std::string &y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. | |
| void | setState_PX (doublereal p, doublereal *x) |
| Set the pressure (Pa) and mole fractions. | |
| void | setState_PY (doublereal p, doublereal *y) |
| Set the internally stored pressure (Pa) and mass fractions. | |
| virtual void | setState_HP (doublereal h, doublereal p, doublereal tol=1.e-8) |
| Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. | |
| virtual void | setState_UV (doublereal u, doublereal v, doublereal tol=1.e-8) |
| Set the specific internal energy (J/kg) and specific volume (m^3/kg). | |
| virtual void | setState_SP (doublereal s, doublereal p, doublereal tol=1.e-8) |
| Set the specific entropy (J/kg/K) and pressure (Pa). | |
| virtual void | setState_SV (doublereal s, doublereal v, doublereal tol=1.e-8) |
| Set the specific entropy (J/kg/K) and specific volume (m^3/kg). | |
Saturation properties. | |
These methods are only implemented by subclasses that implement full liquid-vapor equations of state. | |
| virtual doublereal | satTemperature (doublereal p) const |
| Return the saturation temperature given the pressure. | |
| virtual doublereal | satPressure (doublereal t) const |
| Return the saturation pressure given the temperature. | |
| virtual doublereal | vaporFraction () const |
| Return the fraction of vapor at the current conditions. | |
| virtual void | setState_Tsat (doublereal t, doublereal x) |
| Set the state to a saturated system at a particular temperature. | |
| virtual void | setState_Psat (doublereal p, doublereal x) |
| Set the state to a saturated system at a particular pressure. | |
Information Methods | |
| virtual doublereal | refPressure () const |
| Returns the reference pressure in Pa. | |
| virtual doublereal | minTemp (size_t k=npos) const |
| Minimum temperature for which the thermodynamic data for the species or phase are valid. | |
| doublereal | Hf298SS (const int k) const |
| Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) | |
| virtual void | modifyOneHf298SS (const int k, const doublereal Hf298New) |
| Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) | |
| virtual doublereal | maxTemp (size_t k=npos) const |
| Maximum temperature for which the thermodynamic data for the species are valid. | |
| bool | chargeNeutralityNecessary () const |
| Returns the chargeNeutralityNecessity boolean. | |
Mechanical Properties | |
| virtual void | updateDensity () |
Electric Potential | |
The phase may be at some non-zero electrical potential. These methods set or get the value of the electric potential. | |
| void | setElectricPotential (doublereal v) |
| Set the electric potential of this phase (V). | |
| doublereal | electricPotential () const |
| Returns the electric potential of this phase (V). | |
Activities, Standard States, and Activity Concentrations | |
The activity \(a_k\) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T,P) + \hat R T \log a_k. \] The quantity \(\mu_k^0(T,P)\) is the standard chemical potential at unit activity, which depends on temperature and pressure, but not on composition. The activity is dimensionless. | |
| virtual int | activityConvention () const |
| This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions. | |
| virtual int | standardStateConvention () const |
| This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based. | |
| virtual void | getLnActivityCoefficients (doublereal *lnac) const |
| Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. | |
Partial Molar Properties of the Solution | |
| virtual void | getdPartialMolarVolumes_dT (doublereal *d_vbar_dT) const |
| Return an array of derivatives of partial molar volumes wrt temperature for the species in the mixture. | |
| virtual void | getdPartialMolarVolumes_dP (doublereal *d_vbar_dP) const |
| Return an array of derivatives of partial molar volumes wrt pressure for the species in the mixture. | |
Properties of the Standard State of the Species in the Solution | |
| virtual void | getdStandardVolumes_dT (doublereal *d_vol_dT) const |
| Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution. | |
| virtual void | getdStandardVolumes_dP (doublereal *d_vol_dP) const |
| Get the derivative molar volumes of the species standard states wrt pressure at the current T and P of the solution. | |
Thermodynamic Values for the Species Reference States | |
| virtual void | getStandardVolumes_ref (doublereal *vol) const |
| Get the molar volumes of the species reference states at the current T and P_ref of the solution. | |
| virtual void | setReferenceComposition (const doublereal *const x) |
| Sets the reference composition. | |
| virtual void | getReferenceComposition (doublereal *const x) const |
| Gets the reference composition. | |
Specific Properties | |
| doublereal | enthalpy_mass () const |
| Specific enthalpy. | |
| doublereal | intEnergy_mass () const |
| Specific internal energy. | |
| doublereal | entropy_mass () const |
| Specific entropy. | |
| doublereal | gibbs_mass () const |
| Specific Gibbs function. | |
| doublereal | cp_mass () const |
| Specific heat at constant pressure. | |
| doublereal | cv_mass () const |
| Specific heat at constant volume. | |
Setting the State | |
These methods set all or part of the thermodynamic state. | |
| void | setState_TP (doublereal t, doublereal p) |
| Set the temperature (K) and pressure (Pa) | |
Chemical Equilibrium | |
Chemical equilibrium. | |
| virtual void | setToEquilState (const doublereal *lambda_RT) |
| This method is used by the ChemEquil equilibrium solver. | |
| void | setElementPotentials (const vector_fp &lambda) |
| Stores the element potentials in the ThermoPhase object. | |
| bool | getElementPotentials (doublereal *lambda) const |
| Returns the element potentials stored in the ThermoPhase object. | |
Critical State Properties. | |
These methods are only implemented by some subclasses, and may be moved out of ThermoPhase at a later date. | |
| virtual doublereal | critTemperature () const |
| Critical temperature (K). | |
| virtual doublereal | critPressure () const |
| Critical pressure (Pa). | |
| virtual doublereal | critDensity () const |
| Critical density (kg/m3). | |
Initialization Methods - For Internal Use (ThermoPhase) | |
| void | saveSpeciesData (const size_t k, const XML_Node *const data) |
| Store a reference pointer to the XML tree containing the species data for this phase. | |
| const std::vector< const XML_Node * > & | speciesData () const |
| Return a pointer to the vector of XML nodes containing the species data for this phase. | |
| void | setSpeciesThermo (SpeciesThermo *spthermo) |
| Install a species thermodynamic property manager. | |
| virtual SpeciesThermo & | speciesThermo (int k=-1) |
| Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. | |
| virtual void | initThermoFile (std::string inputFile, std::string id) |
| virtual void | installSlavePhases (Cantera::XML_Node *phaseNode) |
| Add in species from Slave phases. | |
| virtual void | setStateFromXML (const XML_Node &state) |
| Set the initial state of the phase to the conditions specified in the state XML element. | |
Derivatives of Thermodynamic Variables needed for Applications | |
| virtual void | getdlnActCoeffds (const doublereal dTds, const doublereal *const dXds, doublereal *dlnActCoeffds) const |
| Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space. | |
| virtual void | getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const |
| Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. | |
| virtual void | getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const |
| Get the array of log species mole number derivatives of the log activity coefficients. | |
| virtual void | getdlnActCoeffdlnN (const size_t ld, doublereal *const dlnActCoeffdlnN) |
| Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers. | |
| virtual void | getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN) |
Printing | |
| virtual std::string | report (bool show_thermo=true) const |
| returns a summary of the state of the phase as a string | |
| virtual void | reportCSV (std::ofstream &csvFile) const |
| returns a summary of the state of the phase to a comma separated file | |
Name and ID | |
Class Phase contains two strings that identify a phase. The ID is the value of the ID attribute of the XML phase node that is used to initialize a phase when it is read. The name field is also initialized to the value of the ID attribute of the XML phase node. However, the name field may be changed to another value during the course of a calculation. For example, if a phase is located in two places, but has the same constitutive input, the ids of the two phases will be the same, but the names of the two phases may be different. It is an error to have two phases in a single problem with the same name or the same id (or the name from one phase being the same as the id of another phase). Thus, it is expected that there is a 1-1 correspondence between names and unique phases within a Cantera problem. | |
| std::string | id () const |
| Return the string id for the phase. | |
| void | setID (std::string id) |
| Set the string id for the phase. | |
| std::string | name () const |
| Return the name of the phase. | |
| void | setName (std::string nm) |
| Sets the string name for the phase. | |
Element and Species Information | |
| std::string | elementName (size_t m) const |
| Name of the element with index m. | |
| size_t | elementIndex (std::string name) const |
| Return the index of element named 'name'. | |
| const std::vector< std::string > & | elementNames () const |
| Return a read-only reference to the vector of element names. | |
| doublereal | atomicWeight (size_t m) const |
| Atomic weight of element m. | |
| doublereal | entropyElement298 (size_t m) const |
| Entropy of the element in its standard state at 298 K and 1 bar. | |
| int | atomicNumber (size_t m) const |
| Atomic number of element m. | |
| int | elementType (size_t m) const |
| Return the element constraint type Possible types include: | |
| int | changeElementType (int m, int elem_type) |
| Change the element type of the mth constraint Reassigns an element type. | |
| const vector_fp & | atomicWeights () const |
| Return a read-only reference to the vector of atomic weights. | |
| size_t | nElements () const |
| Number of elements. | |
| void | checkElementIndex (size_t m) const |
| Check that the specified element index is in range Throws an exception if m is greater than nElements()-1. | |
| void | checkElementArraySize (size_t mm) const |
| Check that an array size is at least nElements() Throws an exception if mm is less than nElements(). | |
| doublereal | nAtoms (size_t k, size_t m) const |
Number of atoms of element m in species k. | |
| void | getAtoms (size_t k, double *atomArray) const |
| Get a vector containing the atomic composition of species k. | |
| size_t | speciesIndex (std::string name) const |
| Returns the index of a species named 'name' within the Phase object. | |
| std::string | speciesName (size_t k) const |
| Name of the species with index k. | |
| std::string | speciesSPName (int k) const |
| Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. | |
| const std::vector< std::string > & | speciesNames () const |
| Return a const reference to the vector of species names. | |
| size_t | nSpecies () const |
| Returns the number of species in the phase. | |
| void | checkSpeciesIndex (size_t k) const |
| Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1. | |
| void | checkSpeciesArraySize (size_t kk) const |
| Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies(). | |
Set thermodynamic state | |
Set the internal thermodynamic state by setting the internally stored temperature, density and species composition. Note that the composition is always set first. Temperature and density are held constant if not explicitly set. | |
| void | setMoleFractionsByName (compositionMap &xMap) |
| Set the species mole fractions by name. | |
| void | setMoleFractionsByName (const std::string &x) |
| Set the mole fractions of a group of species by name. | |
| void | setMassFractionsByName (compositionMap &yMap) |
| Set the species mass fractions by name. | |
| void | setMassFractionsByName (const std::string &x) |
| Set the species mass fractions by name. | |
| void | setState_TRX (doublereal t, doublereal dens, const doublereal *x) |
| Set the internally stored temperature (K), density, and mole fractions. | |
| void | setState_TRX (doublereal t, doublereal dens, compositionMap &x) |
| Set the internally stored temperature (K), density, and mole fractions. | |
| void | setState_TRY (doublereal t, doublereal dens, const doublereal *y) |
| Set the internally stored temperature (K), density, and mass fractions. | |
| void | setState_TRY (doublereal t, doublereal dens, compositionMap &y) |
| Set the internally stored temperature (K), density, and mass fractions. | |
| void | setState_TNX (doublereal t, doublereal n, const doublereal *x) |
| Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. | |
| void | setState_TR (doublereal t, doublereal rho) |
| Set the internally stored temperature (K) and density (kg/m^3) | |
| void | setState_TX (doublereal t, doublereal *x) |
| Set the internally stored temperature (K) and mole fractions. | |
| void | setState_TY (doublereal t, doublereal *y) |
| Set the internally stored temperature (K) and mass fractions. | |
| void | setState_RX (doublereal rho, doublereal *x) |
| Set the density (kg/m^3) and mole fractions. | |
| void | setState_RY (doublereal rho, doublereal *y) |
| Set the density (kg/m^3) and mass fractions. | |
Composition | |
| void | getMoleFractionsByName (compositionMap &x) const |
| Get the mole fractions by name. | |
| doublereal | moleFraction (size_t k) const |
| Return the mole fraction of a single species. | |
| doublereal | moleFraction (std::string name) const |
| Return the mole fraction of a single species. | |
| doublereal | massFraction (size_t k) const |
| Return the mass fraction of a single species. | |
| doublereal | massFraction (std::string name) const |
| Return the mass fraction of a single species. | |
| void | getMoleFractions (doublereal *const x) const |
| Get the species mole fraction vector. | |
| virtual void | setMoleFractions (const doublereal *const x) |
| Set the mole fractions to the specified values There is no restriction on the sum of the mole fraction vector. | |
| virtual void | setMoleFractions_NoNorm (const doublereal *const x) |
| Set the mole fractions to the specified values without normalizing. | |
| void | getMassFractions (doublereal *const y) const |
| Get the species mass fractions. | |
| const doublereal * | massFractions () const |
| Return a const pointer to the mass fraction array. | |
| virtual void | setMassFractions (const doublereal *const y) |
| Set the mass fractions to the specified values and normalize them. | |
| virtual void | setMassFractions_NoNorm (const doublereal *const y) |
| Set the mass fractions to the specified values without normalizing. | |
| void | getConcentrations (doublereal *const c) const |
| Get the species concentrations (kmol/m^3). | |
| doublereal | concentration (const size_t k) const |
| Concentration of species k. | |
| virtual void | setConcentrations (const doublereal *const conc) |
| Set the concentrations to the specified values within the phase. | |
| const doublereal * | moleFractdivMMW () const |
| Returns a const pointer to the start of the moleFraction/MW array. | |
Thermodynamic Properties | |
| doublereal | temperature () const |
| Temperature (K). | |
| virtual doublereal | density () const |
| Density (kg/m^3). | |
| doublereal | molarDensity () const |
| Molar density (kmol/m^3). | |
| doublereal | molarVolume () const |
| Molar volume (m^3/kmol). | |
| virtual void | setDensity (const doublereal density) |
| Set the internally stored density (kg/m^3) of the phase Note the density of a phase is an independent variable. | |
| virtual void | setMolarDensity (const doublereal molarDensity) |
| Set the internally stored molar density (kmol/m^3) of the phase. | |
| virtual void | setTemperature (const doublereal temp) |
| Set the internally stored temperature of the phase (K). | |
Mean Properties | |
| doublereal | mean_X (const doublereal *const Q) const |
| Evaluate the mole-fraction-weighted mean of an array Q. | |
| doublereal | mean_Y (const doublereal *const Q) const |
| Evaluate the mass-fraction-weighted mean of an array Q. | |
| doublereal | meanMolecularWeight () const |
| The mean molecular weight. Units: (kg/kmol) | |
| doublereal | sum_xlogx () const |
| Evaluate \( \sum_k X_k \log X_k \). | |
| doublereal | sum_xlogQ (doublereal *const Q) const |
| Evaluate \( \sum_k X_k \log Q_k \). | |
Adding Elements and Species | |
These methods are used to add new elements or species. These are not usually called by user programs. Since species are checked to insure that they are only composed of declared elements, it is necessary to first add all elements before adding any species. | |
| void | addElement (const std::string &symbol, doublereal weight=-12345.0) |
| Add an element. | |
| void | addElement (const XML_Node &e) |
| Add an element from an XML specification. | |
| void | addUniqueElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS) |
| Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. | |
| void | addUniqueElement (const XML_Node &e) |
| Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. | |
| void | addElementsFromXML (const XML_Node &phase) |
| Add all elements referenced in an XML_Node tree. | |
| void | freezeElements () |
| Prohibit addition of more elements, and prepare to add species. | |
| bool | elementsFrozen () |
| True if freezeElements has been called. | |
| size_t | addUniqueElementAfterFreeze (const std::string &symbol, doublereal weight, int atomicNumber, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS) |
| Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol. | |
| void | addSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0) |
| void | addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0) |
| Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name. | |
Protected Member Functions | |
| void | _updateThermo () const |
| void | init (const vector_fp &mw) |
| void | setMolecularWeight (const int k, const double mw) |
| Set the molecular weight of a single species to a given value. | |
Protected Attributes | |
| doublereal | m_tmin |
| Lower value of the temperature for which reference thermo is valid. | |
| doublereal | m_tmax |
| Upper value of the temperature for which reference thermo is valid. | |
| doublereal | m_press |
| The current pressure of the solution (Pa) | |
| doublereal | m_p0 |
| doublereal | m_tlast |
| Last temperature used to evaluate the thermodynamic polynomial. | |
| vector_fp | m_h0_RT |
| Dimensionless enthalpy at the (mtlast, m_p0) | |
| vector_fp | m_cp0_R |
| Dimensionless heat capacity at the (mtlast, m_p0) | |
| vector_fp | m_s0_R |
| Dimensionless entropy at the (mtlast, m_p0) | |
| SpeciesThermo * | m_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. | |
Class StoichSubstanceSSTP represents a stoichiometric (fixed composition) incompressible substance.
This class internally changes the independent degree of freedom from density to pressure. This is necessary because the phase is incompressible. It uses a constant volume approximation.
Specification of Species Standard State Properties
This class inherits from SingleSpeciesTP. It is assumed that the reference state thermodynamics may be obtained by a pointer to a populated species thermodynamic property manager class (see ThermoPhase::m_spthermo). How to relate pressure changes to the reference state thermodynamics is resolved at this level.
For an incompressible, stoichiometric substance, the molar internal energy is independent of pressure. Since the thermodynamic properties are specified by giving the standard-state enthalpy, the term \( P_0 \hat v\) is subtracted from the specified molar enthalpy to compute the molar internal energy. The entropy is assumed to be independent of the pressure.
The enthalpy function is given by the following relation.
\[ \raggedright h^o_k(T,P) = h^{ref}_k(T) + \tilde v \left( P - P_{ref} \right) \]
For an incompressible, stoichiometric substance, the molar internal energy is independent of pressure. Since the thermodynamic properties are specified by giving the standard-state enthalpy, the term \( P_{ref} \tilde v\) is subtracted from the specified reference molar enthalpy to compute the molar internal energy.
\[ u^o_k(T,P) = h^{ref}_k(T) - P_{ref} \tilde v \]
The standard state heat capacity and entropy are independent of pressure. The standard state gibbs free energy is obtained from the enthalpy and entropy functions.
Specification of Solution Thermodynamic Properties
All solution properties are obtained from the standard state species functions, since there is only one species in the phase.
Application within Kinetics Managers
The standard concentration is equal to 1.0. This means that the kinetics operator works on an (activities basis). Since this is a stoichiometric substance, this means that the concentration of this phase drops out of kinetics expressions.
An example of a reaction using this is a sticking coefficient reaction of a substance in an ideal gas phase on a surface with a bulk phase species in this phase. In this case, the rate of progress for this reaction, \( R_s \), may be expressed via the following equation:
\[ R_s = k_s C_{gas} \]
where the units for \( R_s \) are kmol m-2 s-1. \( C_{gas} \) has units of kmol m-3. Therefore, the kinetic rate constant, \( k_s \), has units of m s-1. Nowhere does the concentration of the bulk phase appear in the rate constant expression, since it's a stoichiometric phase and the activity is always equal to 1.0.
Instantiation of the Class
The constructor for this phase is NOT located in the default ThermoFactory for Cantera. However, a new StoichSubstanceSSTP may be created by the following code snippets:
or by the following call to importPhase():
XML Example
The phase model name for this is called StoichSubstance. It must be supplied as the model attribute of the thermo XML element entry. Within the phase XML block, the density of the phase must be specified. An example of an XML file this phase is given below.
<!-- phase NaCl(S) -->
<phase dim="3" id="NaCl(S)">
<elementArray datasrc="elements.xml">
Na Cl
</elementArray>
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
<thermo model="StoichSubstanceSSTP">
<density units="g/cm3">2.165</density>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- species definitions -->
<speciesData id="species_NaCl(S)">
<!-- species NaCl(S) -->
<species name="NaCl(S)">
<atomArray> Na:1 Cl:1 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
<floatArray size="7">
50.72389, 6.672267, -2.517167,
10.15934, -0.200675, -427.2115,
130.3973
</floatArray>
</Shomate>
</thermo>
<density units="g/cm3">2.165</density>
</species>
</speciesData> The model attribute, "StoichSubstanceSSTP", on the thermo element identifies the phase as being a StoichSubstanceSSTP object.
Definition at line 161 of file StoichSubstanceSSTP.h.
Default constructor for the StoichSubstanceSSTP class.
Definition at line 33 of file StoichSubstanceSSTP.cpp.
Referenced by StoichSubstanceSSTP::duplMyselfAsThermoPhase().
| StoichSubstanceSSTP | ( | std::string | infile, |
| std::string | id = "" |
||
| ) |
Construct and initialize a StoichSubstanceSSTP ThermoPhase object directly from an ASCII input file.
| infile | name of the input file |
| id | name of the phase id in the file. If this is blank, the first phase in the file is used. |
Definition at line 45 of file StoichSubstanceSSTP.cpp.
References XML_Node::child(), Cantera::get_XML_File(), Cantera::get_XML_NameID(), and Cantera::importPhase().
| StoichSubstanceSSTP | ( | XML_Node & | phaseRef, |
| std::string | id = "" |
||
| ) |
Construct and initialize a StoichSubstanceSSTP ThermoPhase object directly from an XML database.
| phaseRef | XML node pointing to a StoichSubstanceSSTP description |
| id | Id of the phase. |
Definition at line 72 of file StoichSubstanceSSTP.cpp.
References XML_Node::child(), and Cantera::importPhase().
| StoichSubstanceSSTP | ( | const StoichSubstanceSSTP & | right | ) |
Copy constructor.
| right | Object to be copied |
Definition at line 95 of file StoichSubstanceSSTP.cpp.
References StoichSubstanceSSTP::operator=().
|
virtual |
Destructor for the routine (virtual)
Definition at line 118 of file StoichSubstanceSSTP.cpp.
| StoichSubstanceSSTP & operator= | ( | const StoichSubstanceSSTP & | right | ) |
Assignment operator.
| right | Object to be copied |
Definition at line 106 of file StoichSubstanceSSTP.cpp.
References SingleSpeciesTP::operator=().
Referenced by MineralEQ3::operator=(), electrodeElectron::operator=(), and StoichSubstanceSSTP::StoichSubstanceSSTP().
|
virtual |
Duplication function.
This virtual function is used to create a duplicate of the current phase. It's used to duplicate the phase when given a ThermoPhase pointer to the phase.
Reimplemented from SingleSpeciesTP.
Definition at line 130 of file StoichSubstanceSSTP.cpp.
References StoichSubstanceSSTP::StoichSubstanceSSTP().
|
virtual |
Equation of state flag.
Returns the value cStoichSubstance, defined in mix_defs.h.
Reimplemented from SingleSpeciesTP.
Reimplemented in MineralEQ3.
Definition at line 145 of file StoichSubstanceSSTP.cpp.
|
virtual |
Report the Pressure. Units: Pa.
--— Mechanical Equation of State ---—
For an incompressible substance, the density is independent of pressure. This method simply returns the stored pressure value.
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 164 of file StoichSubstanceSSTP.cpp.
References SingleSpeciesTP::m_press.
|
virtual |
Set the pressure at constant temperature. Units: Pa.
For an incompressible substance, the density is independent of pressure. Therefore, this method only stores the specified pressure value. It does not modify the density.
| p | Pressure (units - Pa) |
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 176 of file StoichSubstanceSSTP.cpp.
References SingleSpeciesTP::m_press.
|
virtual |
Returns the isothermal compressibility. Units: 1/Pa.
The isothermal compressibility is defined as
\[ \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T \]
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 191 of file StoichSubstanceSSTP.cpp.
|
virtual |
Return the volumetric thermal expansion coefficient. Units: 1/K.
The thermal expansion coefficient is defined as
\[ \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P \]
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 207 of file StoichSubstanceSSTP.cpp.
|
virtual |
This method returns an array of generalized concentrations.
\( C^a_k\) are defined such that \( a_k = C^a_k / C^0_k, \) where \( C^0_k \) is a standard concentration defined below and \( a_k \) are activities used in the thermodynamic functions. These activity (or generalized) concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions.
For a stoichiometric substance, there is only one species, and the generalized concentration is 1.0.
| c | Output array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase. |
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 222 of file StoichSubstanceSSTP.cpp.
|
virtual |
Return the standard concentration for the kth species.
The standard concentration \( C^0_k \) used to normalize the activity (i.e., generalized) concentration. This phase assumes that the kinetics operator works on an dimensionless basis. Thus, the standard concentration is equal to 1.0.
| k | Optional parameter indicating the species. The default is to assume this refers to species 0. |
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 232 of file StoichSubstanceSSTP.cpp.
|
virtual |
Natural logarithm of the standard concentration of the kth species.
| k | index of the species (defaults to zero) |
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 241 of file StoichSubstanceSSTP.cpp.
|
virtual |
Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution.
For a stoichiometric substance, there is no activity term in the chemical potential expression, and therefore the standard chemical potential and the chemical potential are both equal to the molar Gibbs function.
These are the standard state chemical potentials \( \mu^0_k(T,P) \). The values are evaluated at the current temperature and pressure of the solution
| mu0 | Output vector of chemical potentials. Length: m_kk. |
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 293 of file StoichSubstanceSSTP.cpp.
References Cantera::GasConstant, StoichSubstanceSSTP::getGibbs_RT(), and Phase::temperature().
|
virtual |
Returns the units of the standard and generalized concentrations.
Note they have the same units, as their ratio is defined to be equal to the activity of the kth species in the solution, which is unitless.
This routine is used in print out applications where the units are needed. Usually, MKS units are assumed throughout the program and in the XML input files.
The base ThermoPhase class assigns the default quantities of (kmol/m3) for all species. Inherited classes are responsible for overriding the default values if necessary.
| uA | Output 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 |
| k | species index. Defaults to 0. |
| sizeUA | output int containing the size of the vector. Currently, this is equal to 6. |
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 265 of file StoichSubstanceSSTP.cpp.
|
virtual |
Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution.
| hrt | Output vector of nondimensional standard state enthalpies. Length: m_kk. |
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 309 of file StoichSubstanceSSTP.cpp.
References Cantera::GasConstant, SingleSpeciesTP::getEnthalpy_RT_ref(), SingleSpeciesTP::m_p0, SingleSpeciesTP::m_press, Phase::molarDensity(), and Phase::temperature().
Referenced by StoichSubstanceSSTP::getGibbs_RT().
|
virtual |
Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution.
| sr | Output vector of nondimensional standard state entropies. Length: m_kk. |
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 322 of file StoichSubstanceSSTP.cpp.
References SingleSpeciesTP::getEntropy_R_ref().
|
virtual |
Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.
| grt | Output vector of nondimensional standard state gibbs free energies Length: m_kk. |
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 332 of file StoichSubstanceSSTP.cpp.
References StoichSubstanceSSTP::getEnthalpy_RT(), and SingleSpeciesTP::m_s0_R.
Referenced by StoichSubstanceSSTP::getStandardChemPotentials().
|
virtual |
Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.
| cpr | Output vector of nondimensional standard state heat capacities Length: m_kk. |
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 342 of file StoichSubstanceSSTP.cpp.
References SingleSpeciesTP::_updateThermo(), and SingleSpeciesTP::m_cp0_R.
|
virtual |
Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.
For an incompressible, stoichiometric substance, the molar internal energy is independent of pressure. Since the thermodynamic properties are specified by giving the standard-state enthalpy, the term \( P_{ref} \hat v\) is subtracted from the specified reference molar enthalpy to compute the standard state molar internal energy.
| urt | output vector of nondimensional standard state internal energies of the species. Length: m_kk. |
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 357 of file StoichSubstanceSSTP.cpp.
References SingleSpeciesTP::_updateThermo(), Cantera::GasConstant, SingleSpeciesTP::m_h0_RT, SingleSpeciesTP::m_p0, Phase::molarDensity(), and Phase::temperature().
|
virtual |
Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species.
| urt | Output vector of nondimensional reference state internal energies of the species. Length: m_kk |
Reimplemented from ThermoPhase.
Reimplemented in MineralEQ3.
Definition at line 381 of file StoichSubstanceSSTP.cpp.
References SingleSpeciesTP::_updateThermo(), Cantera::GasConstant, SingleSpeciesTP::m_h0_RT, SingleSpeciesTP::m_p0, Phase::molarDensity(), and Phase::temperature().
|
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.
Reimplemented from SingleSpeciesTP.
Reimplemented in MineralEQ3.
Definition at line 412 of file StoichSubstanceSSTP.cpp.
References SingleSpeciesTP::initThermo(), SingleSpeciesTP::m_cp0_R, SingleSpeciesTP::m_h0_RT, Phase::m_kk, SingleSpeciesTP::m_p0, SingleSpeciesTP::m_s0_R, ThermoPhase::m_spthermo, SingleSpeciesTP::m_tmax, SingleSpeciesTP::m_tmin, SpeciesThermo::maxTemp(), SpeciesThermo::minTemp(), Phase::nSpecies(), and ThermoPhase::refPressure().
Referenced by MineralEQ3::initThermo().
|
virtual |
Import and initialize a ThermoPhase object using an XML tree.
Here we read extra information about the XML description of a phase. Regular information about elements and species and their reference state thermodynamic information have already been read at this point. For example, we do not need to call this function for ideal gas equations of state. This function is called from importPhase() after the elements and the species are initialized with default ideal solution level data.
The default implementation in ThermoPhase calls the virtual function initThermo() and then sets the "state" of the phase by looking for an XML element named "state", and then interpreting its contents by calling the virtual function setStateFromXML().
| phaseNode | This object must be the phase node of a complete XML tree description of the phase, including all of the species data. In other words while "phase" must point to an XML phase object, it must have sibling nodes "speciesData" that describe the species in the phase. |
| id | ID of the phase. If nonnull, a check is done to see if phaseNode is pointing to the phase with the correct id. |
Reimplemented from ThermoPhase.
Reimplemented in electrodeElectron, and MineralEQ3.
Definition at line 449 of file StoichSubstanceSSTP.cpp.
References XML_Node::child(), ctml::getFloatDefaultUnits(), XML_Node::hasChild(), ThermoPhase::initThermoXML(), and Phase::setDensity().
|
virtual |
Set the equation of state parameters.
setParameters:
The number and meaning of these depends on the subclass.
| n | number of parameters |
| c | array of n coefficients c[0] = density of phase [ kg/m3 ] |
Generic routine that is used to set the parameters used by this model. C[0] = density of phase [ kg/m3 ]
Reimplemented from SingleSpeciesTP.
Reimplemented in electrodeElectron, and MineralEQ3.
Definition at line 471 of file StoichSubstanceSSTP.cpp.
References Phase::setDensity().
|
virtual |
Get the equation of state parameters in a vector.
getParameters:
| n | number of parameters |
| c | array of n coefficients |
For this phase:
Generic routine that is used to get the parameters used by this model. n = 1 C[0] = density of phase [ kg/m3 ]
Reimplemented from SingleSpeciesTP.
Reimplemented in MineralEQ3.
Definition at line 485 of file StoichSubstanceSSTP.cpp.
References Phase::density().
|
virtual |
Set equation of state parameter values from XML entries.
This method is called by function importPhase() in file importCTML.cpp when processing a phase definition in an input file. It should be overloaded in subclasses to set any parameters that are specific to that particular phase model. Note, this method is called before the phase is initialized with elements and/or species.
For this phase, the density of the phase is specified in this block.
| eosdata | An XML_Node object corresponding to the "thermo" entry for this phase in the input file. |
eosdata points to the thermo block, and looks like this:
<phase id="stoichsolid" >
<thermo model="StoichSubstance">
<density units="g/cm3">3.52</density>
</thermo>
</phase>
Reimplemented from SingleSpeciesTP.
Reimplemented in MineralEQ3, and electrodeElectron.
Definition at line 503 of file StoichSubstanceSSTP.cpp.
References ctml::getFloat(), and Phase::setDensity().
|
virtualinherited |
Molar enthalpy. Units: J/kmol.
------—— Molar Thermodynamic Properties --------------——
This function is resolved here by calling the standard state thermo function.
For this single species template, the molar properties of the mixture are identified with the partial molar properties of species number 0. The partial molar property routines are called to evaluate these functions. enthalpy_mole():
Molar enthalpy. Units: J/kmol.
Reimplemented from ThermoPhase.
Definition at line 131 of file SingleSpeciesTP.cpp.
References SingleSpeciesTP::getPartialMolarEnthalpies().
Referenced by WaterSSTP::initThermoXML().
|
virtualinherited |
Molar internal energy. Units: J/kmol.
This function is resolved here by calling the standard state thermo function.
Reimplemented from ThermoPhase.
Definition at line 143 of file SingleSpeciesTP.cpp.
References SingleSpeciesTP::getPartialMolarIntEnergies().
|
virtualinherited |
Molar entropy. Units: J/kmol/K.
This function is resolved here by calling the standard state thermo function.
Molar entropy of the mixture. Units: J/kmol/K.
Reimplemented from ThermoPhase.
Definition at line 155 of file SingleSpeciesTP.cpp.
References SingleSpeciesTP::getPartialMolarEntropies().
Referenced by WaterSSTP::initThermoXML().
|
virtualinherited |
Molar Gibbs function. Units: J/kmol.
This function is resolved here by calling the standard state thermo function.
Molar Gibbs free energy of the mixture. Units: J/kmol/K.
Reimplemented from ThermoPhase.
Definition at line 167 of file SingleSpeciesTP.cpp.
References SingleSpeciesTP::getChemPotentials().
|
virtualinherited |
Molar heat capacity at constant pressure. Units: J/kmol/K.
This function is resolved here by calling the standard state thermo function.
Molar heat capacity at constant pressure of the mixture. Units: J/kmol/K.
Reimplemented from ThermoPhase.
Definition at line 185 of file SingleSpeciesTP.cpp.
References Cantera::GasConstant, and ThermoPhase::getCp_R().
Referenced by SingleSpeciesTP::cv_mole().
|
virtualinherited |
Molar heat capacity at constant volume. Units: J/kmol/K.
This function is resolved here by calling the standard state thermo function.
Reimplemented from ThermoPhase.
Reimplemented in WaterSSTP.
Definition at line 214 of file SingleSpeciesTP.cpp.
References SingleSpeciesTP::cp_mole(), Phase::density(), ThermoPhase::isothermalCompressibility(), Phase::molecularWeight(), Phase::temperature(), and ThermoPhase::thermalExpansionCoeff().
|
inlinevirtualinherited |
Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.
We redefine this function to just return 1.0 here.
| a | Output vector of activities. Length: 1. |
Reimplemented from ThermoPhase.
Definition at line 219 of file SingleSpeciesTP.h.
|
inlinevirtualinherited |
Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration.
| ac | Output vector of activity coefficients. Length: 1. |
Reimplemented from ThermoPhase.
Definition at line 230 of file SingleSpeciesTP.h.
References SingleSpeciesTP::err(), and Phase::m_kk.
|
virtualinherited |
Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.
These are the phase, partial molar, and the standard state dimensionless chemical potentials. \( \mu_k / \hat R T \).
Units: unitless
| murt | On return, Contains the chemical potential / RT of the single species and the phase. Units are unitless. Length = 1 |
Reimplemented from ThermoPhase.
Definition at line 264 of file SingleSpeciesTP.cpp.
References Cantera::GasConstant, ThermoPhase::getStandardChemPotentials(), and Phase::temperature().
|
virtualinherited |
Get the array of chemical potentials.
These are the phase, partial molar, and the standard state chemical potentials. \( \mu(T,P) = \mu^0_k(T,P) \).
| mu | On return, Contains the chemical potential of the single species and the phase. Units are J / kmol . Length = 1 |
Reimplemented from ThermoPhase.
Definition at line 247 of file SingleSpeciesTP.cpp.
References ThermoPhase::getStandardChemPotentials().
Referenced by SingleSpeciesTP::getElectrochemPotentials(), and SingleSpeciesTP::gibbs_mole().
|
inherited |
Get the species electrochemical potentials. Units: J/kmol.
This method adds a term \( Fz_k \phi_k \) to each chemical potential.
This is resolved here. A single species phase is not allowed to have anything other than a zero charge.
| mu | On return, Contains the electrochemical potential of the single species and the phase. Units J/kmol . Length = 1 |
Definition at line 282 of file SingleSpeciesTP.cpp.
References SingleSpeciesTP::getChemPotentials().
|
virtualinherited |
Get the species partial molar enthalpies. Units: J/kmol.
These are the phase enthalpies. \( h_k \).
This function is resolved here by calling the standard state thermo function.
| hbar | Output vector of species partial molar enthalpies. Length: 1. units are J/kmol. |
Reimplemented from ThermoPhase.
Definition at line 295 of file SingleSpeciesTP.cpp.
References Cantera::GasConstant, ThermoPhase::getEnthalpy_RT(), and Phase::temperature().
Referenced by SingleSpeciesTP::enthalpy_mole().
|
virtualinherited |
Get the species partial molar internal energies. Units: J/kmol.
These are the phase internal energies. \( u_k \).
This member function is resolved here. A single species phase obtains its thermo from the standard state function.
| ubar | On return, Contains the internal energy of the single species and the phase. Units are J / kmol . Length = 1 |
Reimplemented from ThermoPhase.
Definition at line 313 of file SingleSpeciesTP.cpp.
References Cantera::GasConstant, ThermoPhase::getIntEnergy_RT(), and Phase::temperature().
Referenced by SingleSpeciesTP::intEnergy_mole().
|
virtualinherited |
Get the species partial molar entropy. Units: J/kmol K.
This is the phase entropy. \( s(T,P) = s_o(T,P) \).
This member function is resolved here. A single species phase obtains its thermo from the standard state function.
| sbar | On return, Contains the entropy of the single species and the phase. Units are J / kmol / K . Length = 1 |
Reimplemented from ThermoPhase.
Definition at line 331 of file SingleSpeciesTP.cpp.
References Cantera::GasConstant, and ThermoPhase::getEntropy_R().
Referenced by SingleSpeciesTP::entropy_mole().
|
virtualinherited |
Get the species partial molar Heat Capacities. Units: J/ kmol /K.
This is the phase heat capacity. \( Cp(T,P) = Cp_o(T,P) \).
This member function is resolved here. A single species phase obtains its thermo from the standard state function.
| cpbar | On return, Contains the heat capacity of the single species and the phase. Units are J / kmol / K . Length = 1 |
Reimplemented from ThermoPhase.
Definition at line 347 of file SingleSpeciesTP.cpp.
References Cantera::GasConstant, and ThermoPhase::getCp_R().
|
virtualinherited |
Get the species partial molar volumes. Units: m^3/kmol.
This is the phase molar volume. \( V(T,P) = V_o(T,P) \).
This member function is resolved here. A single species phase obtains its thermo from the standard state function.
| vbar | On return, Contains the molar volume of the single species and the phase. Units are m^3 / kmol. Length = 1 |
Reimplemented from ThermoPhase.
Definition at line 363 of file SingleSpeciesTP.cpp.
References Phase::density(), and Phase::molecularWeight().
|
virtualinherited |
Get the dimensional Gibbs functions for the standard state of the species at the current T and P.
This function is resolved here by referencing getGibbs_RT().
| gpure | returns a vector of size 1, containing the Gibbs function Units: J/kmol. |
Reimplemented from ThermoPhase.
Definition at line 379 of file SingleSpeciesTP.cpp.
References Cantera::GasConstant, ThermoPhase::getGibbs_RT(), and Phase::temperature().
|
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
We resolve this function at this level, by assigning the molecular weight divided by the phase density
| vbar | On output this contains the standard volume of the species and phase (m^3/kmol). Vector of length 1 |
Reimplemented from ThermoPhase.
Definition at line 397 of file SingleSpeciesTP.cpp.
References Phase::density(), and Phase::molecularWeight().
|
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.
Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.
This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.
| hrt | Output vector containing the nondimensional reference state enthalpies Length: m_kk. |
Reimplemented from ThermoPhase.
Reimplemented in FixedChemPotSSTP, and WaterSSTP.
Definition at line 416 of file SingleSpeciesTP.cpp.
References SingleSpeciesTP::_updateThermo(), and SingleSpeciesTP::m_h0_RT.
Referenced by StoichSubstanceSSTP::getEnthalpy_RT(), MineralEQ3::getEnthalpy_RT(), and MetalSHEelectrons::getEnthalpy_RT().
|
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.
Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.
This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.
| grt | Output vector containing the nondimensional reference state Gibbs Free energies. Length: m_kk. |
Reimplemented from ThermoPhase.
Reimplemented in FixedChemPotSSTP, and WaterSSTP.
Definition at line 428 of file SingleSpeciesTP.cpp.
References SingleSpeciesTP::_updateThermo(), SingleSpeciesTP::m_h0_RT, and SingleSpeciesTP::m_s0_R.
Referenced by SingleSpeciesTP::getGibbs_ref(), and MetalSHEelectrons::getGibbs_RT().
|
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.
Returns the vector of the gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species. units = J/kmol
This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.
| g | Output vector containing the reference state Gibbs Free energies. Length: m_kk. Units: J/kmol. |
units = J/kmol
Reimplemented from ThermoPhase.
Reimplemented in FixedChemPotSSTP, and WaterSSTP.
Definition at line 440 of file SingleSpeciesTP.cpp.
References Cantera::GasConstant, SingleSpeciesTP::getGibbs_RT_ref(), and Phase::temperature().
|
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.
Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.
This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.
| er | Output vector containing the nondimensional reference state entropies. Length: m_kk. |
Reimplemented from ThermoPhase.
Reimplemented in FixedChemPotSSTP, and WaterSSTP.
Definition at line 451 of file SingleSpeciesTP.cpp.
References SingleSpeciesTP::_updateThermo(), and SingleSpeciesTP::m_s0_R.
Referenced by StoichSubstanceSSTP::getEntropy_R(), MineralEQ3::getEntropy_R(), and MetalSHEelectrons::getEntropy_R().
|
virtualinherited |
Get the nondimensional Gibbs functions for the standard state of the species at the current T and reference pressure for the species.
Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species.
This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.
| cprt | Output vector of nondimensional reference state heat capacities at constant pressure for the species. Length: m_kk |
Reimplemented from ThermoPhase.
Reimplemented in FixedChemPotSSTP, and WaterSSTP.
Definition at line 462 of file SingleSpeciesTP.cpp.
References SingleSpeciesTP::_updateThermo(), and SingleSpeciesTP::m_cp0_R.
|
virtualinherited |
Set the temperature (K), pressure (Pa), and mole fractions.
Note, the mole fractions are set to X[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
| x | Vector of mole fractions. Length is equal to m_kk. |
Reimplemented from ThermoPhase.
Definition at line 473 of file SingleSpeciesTP.cpp.
References ThermoPhase::setPressure(), and Phase::setTemperature().
|
inherited |
Set the temperature (K), pressure (Pa), and mole fractions.
Note, the mole fractions are set to X[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
| x | String containing a composition map of the mole fractions. Species not in the composition map are assumed to have zero mole fraction |
Definition at line 480 of file SingleSpeciesTP.cpp.
References ThermoPhase::setPressure(), and Phase::setTemperature().
|
inherited |
Set the temperature (K), pressure (Pa), and mole fractions.
Note, the mole fractions are set to X[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
| x | String containing a composition map of the mole fractions. Species not in the composition map are assumed to have zero mole fraction |
Definition at line 487 of file SingleSpeciesTP.cpp.
References ThermoPhase::setPressure(), and Phase::setTemperature().
|
inherited |
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
Note, the mass fractions are set to Y[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
| y | Vector of mass fractions. Length is equal to m_kk. |
Definition at line 494 of file SingleSpeciesTP.cpp.
References ThermoPhase::setPressure(), and Phase::setTemperature().
|
inherited |
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
Note, the mass fractions are set to Y[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
| y | Composition map of mass fractions. Species not in the composition map are assumed to have zero mass fraction |
Definition at line 501 of file SingleSpeciesTP.cpp.
References ThermoPhase::setPressure(), and Phase::setTemperature().
|
inherited |
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
Note, the mass fractions are set to Y[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
| y | String containing a composition map of the mass fractions. Species not in the composition map are assumed to have zero mass fraction |
Definition at line 508 of file SingleSpeciesTP.cpp.
References ThermoPhase::setPressure(), and Phase::setTemperature().
|
inherited |
Set the pressure (Pa) and mole fractions.
Note, the mole fractions are set to X[0] = 1.0. Setting the pressure may involve the solution of a nonlinear equation.
| p | Pressure (Pa) |
| x | Vector of mole fractions. Length is equal to m_kk. |
Definition at line 515 of file SingleSpeciesTP.cpp.
References SingleSpeciesTP::err(), and ThermoPhase::setPressure().
|
inherited |
Set the internally stored pressure (Pa) and mass fractions.
Note, the mass fractions are set to Y[0] = 1.0. Note, the temperature is held constant during this operation. Setting the pressure may involve the solution of a nonlinear equation.
| p | Pressure (Pa) |
| y | Vector of mass fractions. Length is equal to m_kk. |
Definition at line 523 of file SingleSpeciesTP.cpp.
References SingleSpeciesTP::err(), and ThermoPhase::setPressure().
|
virtualinherited |
Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.
| h | Specific enthalpy (J/kg) |
| p | Pressure (Pa) |
| tol | Optional parameter setting the tolerance of the calculation. |
Reimplemented from ThermoPhase.
Definition at line 531 of file SingleSpeciesTP.cpp.
References ThermoPhase::cp_mass(), ThermoPhase::enthalpy_mass(), Cantera::fp2str(), ThermoPhase::setPressure(), ThermoPhase::setState_TP(), and Phase::temperature().
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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.
| u | specific internal energy (J/kg) |
| v | specific volume (m^3/kg). |
| tol | Optional parameter setting the tolerance of the calculation. |
Reimplemented from ThermoPhase.
Definition at line 551 of file SingleSpeciesTP.cpp.
References ThermoPhase::cv_mass(), Cantera::fp2str(), ThermoPhase::intEnergy_mass(), Phase::setDensity(), Phase::setTemperature(), and Phase::temperature().
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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.
| s | specific entropy (J/kg/K) |
| p | specific pressure (Pa). |
| tol | Optional parameter setting the tolerance of the calculation. |
Reimplemented from ThermoPhase.
Definition at line 577 of file SingleSpeciesTP.cpp.
References ThermoPhase::cp_mass(), ThermoPhase::entropy_mass(), Cantera::fp2str(), ThermoPhase::setPressure(), ThermoPhase::setState_TP(), and Phase::temperature().
|
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.
| s | specific entropy (J/kg/K) |
| v | specific volume (m^3/kg). |
| tol | Optional parameter setting the tolerance of the calculation. |
Reimplemented from ThermoPhase.
Definition at line 597 of file SingleSpeciesTP.cpp.
References ThermoPhase::cv_mass(), ThermoPhase::entropy_mass(), Cantera::fp2str(), Phase::setDensity(), Phase::setTemperature(), and Phase::temperature().
|
inlinevirtualinherited |
Return the saturation temperature given the pressure.
| p | Pressure (Pa) |
Reimplemented from ThermoPhase.
Definition at line 672 of file SingleSpeciesTP.h.
References SingleSpeciesTP::err().
|
inlinevirtualinherited |
Return the saturation pressure given the temperature.
| t | Temperature (Kelvin) |
Reimplemented from ThermoPhase.
Reimplemented in WaterSSTP.
Definition at line 677 of file SingleSpeciesTP.h.
References SingleSpeciesTP::err().
|
inlinevirtualinherited |
Return the fraction of vapor at the current conditions.
Reimplemented from ThermoPhase.
Reimplemented in WaterSSTP.
Definition at line 682 of file SingleSpeciesTP.h.
References SingleSpeciesTP::err().
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inlinevirtualinherited |
Set the state to a saturated system at a particular temperature.
| t | Temperature (kelvin) |
| x | Fraction of vapor |
Reimplemented from ThermoPhase.
Definition at line 687 of file SingleSpeciesTP.h.
References SingleSpeciesTP::err().
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inlinevirtualinherited |
Set the state to a saturated system at a particular pressure.
| p | Pressure (Pa) |
| x | Fraction of vapor |
Reimplemented from ThermoPhase.
Definition at line 691 of file SingleSpeciesTP.h.
References SingleSpeciesTP::err().
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protectedinherited |
This crucial internal routine calls the species thermo update program to calculate new species Cp0, H0, and S0 whenever the temperature has changed.
Definition at line 700 of file SingleSpeciesTP.cpp.
References DATA_PTR, SingleSpeciesTP::m_cp0_R, SingleSpeciesTP::m_h0_RT, SingleSpeciesTP::m_s0_R, ThermoPhase::m_spthermo, SingleSpeciesTP::m_tlast, Phase::temperature(), and SpeciesThermo::update().
Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), StoichSubstanceSSTP::getCp_R(), MineralEQ3::getCp_R(), MetalSHEelectrons::getCp_R(), SingleSpeciesTP::getCp_R_ref(), SingleSpeciesTP::getEnthalpy_RT_ref(), SingleSpeciesTP::getEntropy_R_ref(), SingleSpeciesTP::getGibbs_RT_ref(), StoichSubstanceSSTP::getIntEnergy_RT(), MineralEQ3::getIntEnergy_RT(), StoichSubstanceSSTP::getIntEnergy_RT_ref(), MineralEQ3::getIntEnergy_RT_ref(), and MetalSHEelectrons::getIntEnergy_RT_ref().
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inlinevirtualinherited |
Returns the reference pressure in Pa.
This function is a wrapper that calls the species thermo refPressure function.
Reimplemented in LatticeSolidPhase.
Definition at line 164 of file ThermoPhase.h.
References ThermoPhase::m_spthermo, and SpeciesThermo::refPressure().
Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), RedlichKwongMFTP::getChemPotentials(), RedlichKwongMFTP::getPartialMolarEntropies(), MixtureFugacityTP::getStandardVolumes_ref(), ChemEquil::initialize(), IdealSolidSolnPhase::initLengths(), ConstDensityThermo::initThermo(), StoichSubstance::initThermo(), StoichSubstanceSSTP::initThermo(), PureFluidPhase::initThermo(), SingleSpeciesTP::initThermo(), IdealGasPhase::initThermo(), LatticePhase::initThermo(), and RedlichKwongMFTP::setToEquilState().
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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.
| k | index 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().
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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.
| k | species index |
Definition at line 221 of file ThermoPhase.h.
References ThermoPhase::err().
|
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.
| k | Species k |
| Hf298New | Specify the new value of the Heat of Formation at 298K and 1 bar |
Definition at line 233 of file ThermoPhase.h.
References ThermoPhase::err().
|
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.
| k | index 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().
|
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.
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inlinevirtualinherited |
|
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.
| v | Input 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().
|
inlineinherited |
Returns the electric potential of this phase (V).
Units are Volts (which are Joules/coulomb)
Definition at line 398 of file ThermoPhase.h.
References ThermoPhase::m_phi.
Referenced by InterfaceKinetics::_update_rates_phi(), PureFluidPhase::getElectrochemPotentials(), PseudoBinaryVPSSTP::getElectrochemPotentials(), MolarityIonicVPSSTP::getElectrochemPotentials(), GibbsExcessVPSSTP::getElectrochemPotentials(), RedlichKisterVPSSTP::getElectrochemPotentials(), MargulesVPSSTP::getElectrochemPotentials(), MixedSolventElectrolyte::getElectrochemPotentials(), ThermoPhase::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), PhaseCombo_Interaction::getElectrochemPotentials(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), and vcs_VolPhase::setPtrThermoPhase().
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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:
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().
|
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:
Reimplemented in PureFluidPhase, LatticeSolidPhase, MixtureFugacityTP, and VPStandardStateTP.
Definition at line 148 of file ThermoPhase.cpp.
References ThermoPhase::m_ssConvention.
Referenced by Cantera::importPhase().
|
virtualinherited |
Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.
| lnac | Output 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().
|
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
| d_vbar_dT | Output 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().
|
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
| d_vbar_dP | Output 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().
|
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
| d_vol_dT | Output vector containing derivatives of standard state volumes wrt T Length: m_kk. |
Definition at line 800 of file ThermoPhase.h.
References ThermoPhase::err().
|
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
| d_vol_dP | Output vector containing the derivative of standard state volumes wrt P. Length: m_kk. |
Definition at line 813 of file ThermoPhase.h.
References ThermoPhase::err().
|
inlinevirtualinherited |
Get the molar volumes of the species reference states at the current T and P_ref of the solution.
units = m^3 / kmol
| vol | Output vector containing the standard state volumes. Length: m_kk. |
Reimplemented in IdealGasPhase, MixtureFugacityTP, VPStandardStateTP, and WaterSSTP.
Definition at line 904 of file ThermoPhase.h.
References ThermoPhase::err().
Referenced by PDSS_IonsFromNeutral::molarVolume_ref().
|
virtualinherited |
Sets the reference composition.
| x | Mole 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().
|
virtualinherited |
Gets the reference composition.
The reference mole fraction is a safe mole fraction.
| x | Mole fraction vector containing the reference composition. |
Definition at line 1013 of file ThermoPhase.cpp.
References Phase::m_kk, and ThermoPhase::xMol_Ref.
|
inlineinherited |
Specific enthalpy.
Units: J/kg.
Definition at line 937 of file ThermoPhase.h.
References ThermoPhase::enthalpy_mole(), and Phase::meanMolecularWeight().
Referenced by ConstPressureReactor::initialize(), Reactor::initialize(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), ReactorBase::setThermoMgr(), ConstPressureReactor::updateState(), and Reactor::updateState().
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inlineinherited |
Specific internal energy.
Units: J/kg.
Definition at line 944 of file ThermoPhase.h.
References ThermoPhase::intEnergy_mole(), and Phase::meanMolecularWeight().
Referenced by ConstPressureReactor::initialize(), Reactor::initialize(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_UV(), ReactorBase::setThermoMgr(), ConstPressureReactor::updateState(), and Reactor::updateState().
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inlineinherited |
Specific entropy.
Units: J/kg/K.
Definition at line 951 of file ThermoPhase.h.
References ThermoPhase::entropy_mole(), and Phase::meanMolecularWeight().
Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), and SingleSpeciesTP::setState_SV().
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inlineinherited |
Specific Gibbs function.
Units: J/kg.
Definition at line 958 of file ThermoPhase.h.
References ThermoPhase::gibbs_mole(), and Phase::meanMolecularWeight().
Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), and ThermoPhase::reportCSV().
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inlineinherited |
Specific heat at constant pressure.
Units: J/kg/K.
Definition at line 965 of file ThermoPhase.h.
References ThermoPhase::cp_mole(), and Phase::meanMolecularWeight().
Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), and StFlow::updateThermo().
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inlineinherited |
Specific heat at constant volume.
Units: J/kg/K.
Definition at line 972 of file ThermoPhase.h.
References ThermoPhase::cv_mole(), and Phase::meanMolecularWeight().
Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), and SingleSpeciesTP::setState_UV().
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inlineinherited |
Return the Gas Constant multiplied by the current temperature.
The units are Joules kmol-1
Definition at line 981 of file ThermoPhase.h.
References Cantera::GasConstant, and Phase::temperature().
Referenced by MixtureFugacityTP::corr0(), RedlichKwongMFTP::enthalpy_mole(), VPStandardStateTP::getChemPotentials_RT(), MixtureFugacityTP::getChemPotentials_RT(), IdealSolnGasVPSS::getChemPotentials_RT(), RedlichKwongMFTP::getChemPotentials_RT(), PureFluidPhase::getEnthalpy_RT(), FixedChemPotSSTP::getEnthalpy_RT(), FixedChemPotSSTP::getEnthalpy_RT_ref(), WaterSSTP::getGibbs_ref(), MixtureFugacityTP::getGibbs_ref(), IdealGasPhase::getGibbs_ref(), PureFluidPhase::getGibbs_RT(), FixedChemPotSSTP::getGibbs_RT(), IdealSolidSolnPhase::getGibbs_RT(), LatticePhase::getGibbs_RT(), FixedChemPotSSTP::getGibbs_RT_ref(), MixtureFugacityTP::getIntEnergy_RT(), IdealMolalSoln::getPartialMolarEnthalpies(), ConstDensityThermo::getPureGibbs(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), IdealSolidSolnPhase::getPureGibbs(), VPStandardStateTP::getStandardChemPotentials(), MixtureFugacityTP::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), LatticePhase::getStandardChemPotentials(), MixtureFugacityTP::getStandardVolumes(), MixtureFugacityTP::getStandardVolumes_ref(), IdealGasPhase::getStandardVolumes_ref(), and MixtureFugacityTP::z().
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inherited |
Set the temperature (K) and pressure (Pa)
Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
Definition at line 242 of file ThermoPhase.cpp.
References ThermoPhase::setPressure(), and Phase::setTemperature().
Referenced by StoichSubstance::initThermo(), ImplicitSurfChem::setCommonState_TP(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), vcs_VolPhase::setState_TP(), PDSS_IonsFromNeutral::setState_TP(), IonsFromNeutralVPSSTP::setState_TP(), and FlowReactor::updateState().
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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.
| lambda_RT | Input 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().
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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.
| lambda | Input 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().
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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.
| lambda | Output vector containing the element potentials. Length = nElements. Units are Joules/kmol. |
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().
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inlinevirtualinherited |
Critical temperature (K).
Reimplemented in HMWSoln, IdealMolalSoln, RedlichKwongMFTP, PureFluidPhase, and WaterSSTP.
Definition at line 1236 of file ThermoPhase.h.
References ThermoPhase::err().
Referenced by MixtureFugacityTP::calculatePsat(), MixtureFugacityTP::densityCalc(), MixtureFugacityTP::phaseState(), and MixtureFugacityTP::psatEst().
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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().
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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().
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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.
| k | Species index |
| data | Pointer 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().
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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().
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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.
| spthermo | input 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().
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virtualinherited |
Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.
| k | Speices 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().
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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.
| inputFile | XML file containing the description of the phase |
| id | Optional 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().
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virtualinherited |
Add in species from Slave phases.
This hook is used for cSS_CONVENTION_SLAVE phases
| phaseNode | XML Element for the phase |
Reimplemented in LatticeSolidPhase.
Definition at line 1045 of file ThermoPhase.cpp.
Referenced by Cantera::importPhase().
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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.
| state | AN 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().
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inlinevirtualinherited |
Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space.
| dTds | Input of temperature change along the path |
| dXds | Input 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. |
| dlnActCoeffds | Output vector of the directional derivatives of the log Activity Coefficients along the path. length = m_kk units are 1/units(s). if s is a physical coordinate then the units are 1/m. |
Reimplemented in MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, and IonsFromNeutralVPSSTP.
Definition at line 1511 of file ThermoPhase.h.
References ThermoPhase::err().
Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffds(), and LiquidTransport::update_Grad_lnAC().
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inlinevirtualinherited |
Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.
This function is a virtual method. For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the mole fraction variable that represents the standard state. This quantity is to be used in conjunction with derivatives of that mole fraction variable when the derivative of the chemical potential is taken.
units = dimensionless
| dlnActCoeffdlnX_diag | Output vector of derivatives of the log Activity Coefficients wrt the mole fractions. length = m_kk |
Reimplemented in MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, and IonsFromNeutralVPSSTP.
Definition at line 1533 of file ThermoPhase.h.
References ThermoPhase::err().
Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag().
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inlinevirtualinherited |
Get the array of log species mole number derivatives of the log activity coefficients.
This function is a virtual method. For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the concentration-like variable (i.e. moles) that represents the standard state. This quantity is to be used in conjunction with derivatives of that species mole number variable when the derivative of the chemical potential is taken.
units = dimensionless
| dlnActCoeffdlnN_diag | Output vector of derivatives of the log Activity Coefficients. length = m_kk |
Reimplemented in MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, IonsFromNeutralVPSSTP, MixtureFugacityTP, and VPStandardStateTP.
Definition at line 1554 of file ThermoPhase.h.
References ThermoPhase::err().
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virtualinherited |
Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.
Implementations should take the derivative of the logarithm of the activity coefficient with respect to a species log mole number (with all other species mole numbers held constant). The default treatment in the ThermoPhase object is to set this vector to zero.
units = 1 / kmol
dlnActCoeffdlnN[ ld * k + m] will contain the derivative of log act_coeff for the mth species with respect to the number of moles of the kth species.
\[ \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i} \]
| ld | Number of rows in the matrix |
| dlnActCoeffdlnN | Output vector of derivatives of the log Activity Coefficients. length = m_kk * m_kk |
Reimplemented in MolalityVPSSTP, MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, IonsFromNeutralVPSSTP, and GibbsExcessVPSSTP.
Definition at line 1158 of file ThermoPhase.cpp.
References Phase::m_kk.
Referenced by vcs_VolPhase::_updateLnActCoeffJac().
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virtualinherited |
returns a summary of the state of the phase as a string
| show_thermo | If true, extra information is printed out about the thermodynamic state of the system. |
Reimplemented in MolalityVPSSTP, PureFluidPhase, MolarityIonicVPSSTP, and PseudoBinaryVPSSTP.
Definition at line 1243 of file ThermoPhase.cpp.
References ThermoPhase::cp_mass(), ThermoPhase::cp_mole(), ThermoPhase::cv_mass(), ThermoPhase::cv_mole(), Phase::density(), ThermoPhase::electricPotential(), ThermoPhase::enthalpy_mass(), ThermoPhase::enthalpy_mole(), ThermoPhase::entropy_mass(), ThermoPhase::entropy_mole(), ThermoPhase::err(), Cantera::GasConstant, ThermoPhase::getChemPotentials(), Phase::getMassFractions(), Phase::getMoleFractions(), ThermoPhase::gibbs_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mass(), ThermoPhase::intEnergy_mole(), Phase::meanMolecularWeight(), Phase::name(), Phase::nSpecies(), ThermoPhase::pressure(), CanteraError::save(), Cantera::SmallNumber, Phase::speciesName(), and Phase::temperature().
Referenced by Cantera::operator<<(), and Cantera::report().
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virtualinherited |
returns a summary of the state of the phase to a comma separated file
| csvFile | ofstream file to print comma separated data for the phase |
Reimplemented in MolalityVPSSTP, and PureFluidPhase.
Definition at line 1350 of file ThermoPhase.cpp.
References ThermoPhase::cp_mass(), ThermoPhase::cp_mole(), ThermoPhase::cv_mass(), ThermoPhase::cv_mole(), Phase::density(), ThermoPhase::electricPotential(), ThermoPhase::enthalpy_mass(), ThermoPhase::enthalpy_mole(), ThermoPhase::entropy_mass(), ThermoPhase::entropy_mole(), ThermoPhase::err(), ThermoPhase::getActivities(), ThermoPhase::getActivityCoefficients(), ThermoPhase::getChemPotentials(), Phase::getMassFractions(), Phase::getMoleFractions(), ThermoPhase::getPartialMolarCp(), ThermoPhase::getPartialMolarEnthalpies(), ThermoPhase::getPartialMolarEntropies(), ThermoPhase::getPartialMolarIntEnergies(), ThermoPhase::getPartialMolarVolumes(), ThermoPhase::gibbs_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mass(), ThermoPhase::intEnergy_mole(), Phase::meanMolecularWeight(), Phase::name(), Phase::nSpecies(), ThermoPhase::pressure(), CanteraError::save(), Cantera::SmallNumber, Phase::speciesName(), and Phase::temperature().
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inherited |
Returns a reference to the XML_Node stored for the phase.
The XML_Node for the phase contains all of the input data used to set up the model for the phase, during its initialization.
Definition at line 125 of file Phase.cpp.
References Phase::m_xml.
Referenced by MolarityIonicVPSSTP::constructPhaseFile(), LatticePhase::constructPhaseFile(), RedlichKisterVPSSTP::constructPhaseFile(), MargulesVPSSTP::constructPhaseFile(), MixedSolventElectrolyte::constructPhaseFile(), WaterSSTP::constructPhaseFile(), PhaseCombo_Interaction::constructPhaseFile(), IonsFromNeutralVPSSTP::constructPhaseFile(), IdealMolalSoln::constructPhaseFile(), IdealSolidSolnPhase::constructPhaseFile(), DebyeHuckel::constructPhaseFile(), Cantera::importPhase(), SimpleTransport::initLiquid(), ThermoPhase::initThermoFile(), TransportFactory::newTransport(), and TransportFactory::setupLiquidTransport().
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inherited |
Return the string id for the phase.
Definition at line 130 of file Phase.cpp.
References Phase::m_id.
Referenced by Kinetics::assignShallowPointers(), Cantera::equilibrate(), Cantera::getEfficiencies(), Cantera::importPhase(), LatticeSolidPhase::installSlavePhases(), Kinetics::kineticsSpeciesIndex(), MultiPhase::phaseIndex(), MultiPhase::phaseName(), solveProb::print_header(), RedlichKwongMFTP::RedlichKwongMFTP(), Phase::setID(), LatticeSolidPhase::setParametersFromXML(), vcs_VolPhase::transferElementsFM(), and Cantera::vcs_equilibrate().
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inherited |
Set the string id for the phase.
| id | String 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().
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inherited |
Return the name of the phase.
Definition at line 140 of file Phase.cpp.
References Phase::m_name.
Referenced by Cantera::operator<<(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), vcs_MultiPhaseEquil::reportCSV(), MolalityVPSSTP::reportCSV(), and ThermoPhase::reportCSV().
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inherited |
Sets the string name for the phase.
| nm | String name of the phase |
Definition at line 145 of file Phase.cpp.
References Phase::m_name.
Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().
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inherited |
Name of the element with index m.
| m | Element index. |
Definition at line 169 of file Phase.cpp.
References Phase::checkElementIndex(), and Phase::m_elementNames.
Referenced by MultiPhase::addPhase(), Cantera::checkRxnElementBalance(), Cantera::convertDGFormation(), PDSS_HKFT::convertDGFormation(), ChemEquil::equilibrate(), ChemEquil::equilResidual(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), MolalityVPSSTP::findCLMIndex(), ChemEquil::initialize(), LatticeSolidPhase::installSlavePhases(), Cantera::installSpecies(), ChemEquil::setInitialMoles(), and vcs_VolPhase::transferElementsFM().
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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.
| name | Name 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().
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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().
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inherited |
Atomic weight of element m.
| m | Element index |
Definition at line 190 of file Phase.cpp.
References Phase::m_atomicWeights.
Referenced by ChemEquil::initialize(), and WaterSSTP::initThermoXML().
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inherited |
Entropy of the element in its standard state at 298 K and 1 bar.
| m | Element 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().
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inherited |
Atomic number of element m.
| m | Element index |
Definition at line 209 of file Phase.cpp.
References Phase::m_atomicNumbers.
Referenced by MultiPhase::addPhase(), and LatticeSolidPhase::installSlavePhases().
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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.
| m | Element index |
Definition at line 214 of file Phase.cpp.
References Phase::m_elem_type.
Referenced by LatticeSolidPhase::installSlavePhases(), and vcs_VolPhase::transferElementsFM().
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inherited |
Change the element type of the mth constraint Reassigns an element type.
| m | Element index |
| elem_type | New elem type to be assigned |
Definition at line 219 of file Phase.cpp.
References Phase::m_elem_type.
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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().
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inherited |
Number of elements.
Definition at line 150 of file Phase.cpp.
References Phase::m_mm.
Referenced by MultiPhase::addPhase(), Cantera::checkRxnElementBalance(), Cantera::convertDGFormation(), PDSS_HKFT::convertDGFormation(), ChemEquil::equilibrate(), MolalityVPSSTP::findCLMIndex(), FixedChemPotSSTP::FixedChemPotSSTP(), ThermoPhase::getElementPotentials(), ChemEquil::initialize(), IdealSolidSolnPhase::initLengths(), ConstDensityThermo::initThermo(), LatticeSolidPhase::initThermo(), IdealGasPhase::initThermo(), LatticePhase::initThermo(), IonsFromNeutralVPSSTP::initThermoXML(), LatticeSolidPhase::installSlavePhases(), Cantera::installSpecies(), ThermoPhase::setElementPotentials(), vcs_VolPhase::setPtrThermoPhase(), and vcs_VolPhase::transferElementsFM().
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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().
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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.
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inherited |
Number of atoms of element m in species k.
| k | species index |
| m | element index |
Definition at line 226 of file Phase.cpp.
References Phase::checkElementIndex(), Phase::checkSpeciesIndex(), Phase::m_mm, and Phase::m_speciesComp.
Referenced by Cantera::checkRxnElementBalance(), Cantera::convertDGFormation(), PDSS_HKFT::convertDGFormation(), MolalityVPSSTP::findCLMIndex(), MultiPhase::init(), ChemEquil::initialize(), IonsFromNeutralVPSSTP::initThermoXML(), IdealSolidSolnPhase::setToEquilState(), and vcs_VolPhase::transferElementsFM().
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inherited |
Get a vector containing the atomic composition of species k.
| k | species index |
| atomArray | vector 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().
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inherited |
Returns the index of a species named 'name' within the Phase object.
The first species in the phase will have an index 0, and the last one will have an index of nSpecies() - 1.
| name | String name of the species. It may also be in the form phaseName:speciesName |
Definition at line 240 of file Phase.cpp.
References Phase::m_id, Phase::m_kk, Phase::m_name, Phase::m_speciesNames, Cantera::npos, and Cantera::parseSpeciesName().
Referenced by PDSS_IonsFromNeutral::constructPDSSXML(), TransportFactory::getLiquidInteractionsTransportData(), TransportFactory::getLiquidSpeciesTransportData(), Cantera::getStick(), HMWSoln::HMWSoln(), Cantera::importSolution(), LiquidTranInteraction::init(), DebyeHuckel::initThermoXML(), FlowDevice::install(), Kinetics::kineticsSpeciesIndex(), MargulesVPSSTP::MargulesVPSSTP(), Phase::massFraction(), MixedSolventElectrolyte::MixedSolventElectrolyte(), Phase::moleFraction(), PhaseCombo_Interaction::PhaseCombo_Interaction(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), RedlichKwongMFTP::readXMLCrossFluid(), RedlichKwongMFTP::readXMLPureFluid(), RedlichKisterVPSSTP::RedlichKisterVPSSTP(), MolalityVPSSTP::report(), MolalityVPSSTP::reportCSV(), and Kinetics::speciesPhase().
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inherited |
Name of the species with index k.
| k | index 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().
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inherited |
Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem.
| k | Species index within the phase |
Definition at line 282 of file Phase.cpp.
References Phase::m_name, and Phase::speciesName().
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inherited |
Return a const reference to the vector of species names.
Definition at line 263 of file Phase.cpp.
References Phase::m_speciesNames.
Referenced by PDSS_ConstVol::constructPDSSFile(), PDSS_HKFT::constructPDSSFile(), PDSS_IonsFromNeutral::constructPDSSFile(), PDSS_SSVol::constructPDSSFile(), VPSSMgr_ConstVol::initThermoXML(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_Water_HKFT::initThermoXML(), IdealMolalSoln::initThermoXML(), LatticePhase::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().
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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().
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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().
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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.
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inherited |
Save the current internal state of the phase Write to vector 'state' the current internal state.
| state | output 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().
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inherited |
Write to array 'state' the current internal state.
| lenstate | length of the state array. Must be >= nSpecies()+2 |
| state | output 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().
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inherited |
Restore a state saved on a previous call to saveState.
| state | State 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().
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inherited |
Restore the state of the phase from a previously saved state vector.
| lenstate | Length of the state vector |
| state | Vector of state conditions. |
Definition at line 305 of file Phase.cpp.
References Phase::nSpecies(), Phase::setDensity(), Phase::setMassFractions_NoNorm(), and Phase::setTemperature().
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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().
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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.
| x | string 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().
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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().
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inherited |
Set the species mass fractions by name.
Species not listed by name in x are set to zero.
| x | String containing a composition map |
Definition at line 430 of file Phase.cpp.
References Phase::nSpecies(), Cantera::parseCompString(), Phase::setMassFractionsByName(), and Phase::speciesName().
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inherited |
Set the internally stored temperature (K), density, and mole fractions.
| t | Temperature in kelvin |
| dens | Density (kg/m^3) |
| x | vector of species mole fractions, length m_kk |
Definition at line 441 of file Phase.cpp.
References Phase::setDensity(), Phase::setMoleFractions(), and Phase::setTemperature().
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inherited |
Set the internally stored temperature (K), density, and mole fractions.
| t | Temperature in kelvin |
| dens | Density (kg/m^3) |
| x | Composition 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().
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inherited |
Set the internally stored temperature (K), density, and mass fractions.
| t | Temperature in kelvin |
| dens | Density (kg/m^3) |
| y | vector of species mass fractions, length m_kk |
Definition at line 462 of file Phase.cpp.
References Phase::setDensity(), Phase::setMassFractions(), and Phase::setTemperature().
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inherited |
Set the internally stored temperature (K), density, and mass fractions.
| t | Temperature in kelvin |
| dens | Density (kg/m^3) |
| y | Composition 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().
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inherited |
Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions.
| t | Temperature in kelvin |
| n | molar density (kmol/m^3) |
| x | vector of species mole fractions, length m_kk |
Definition at line 448 of file Phase.cpp.
References Phase::setMolarDensity(), Phase::setMoleFractions(), and Phase::setTemperature().
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inherited |
Set the internally stored temperature (K) and density (kg/m^3)
| t | Temperature in kelvin |
| rho | Density (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().
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inherited |
Set the internally stored temperature (K) and mole fractions.
| t | Temperature in kelvin |
| x | vector of species mole fractions, length m_kk |
Definition at line 482 of file Phase.cpp.
References Phase::setMoleFractions(), and Phase::setTemperature().
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inherited |
Set the internally stored temperature (K) and mass fractions.
| t | Temperature in kelvin |
| y | vector of species mass fractions, length m_kk |
Definition at line 488 of file Phase.cpp.
References Phase::setMassFractions(), and Phase::setTemperature().
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inherited |
Set the density (kg/m^3) and mole fractions.
| rho | Density (kg/m^3) |
| x | vector of species mole fractions, length m_kk |
Definition at line 494 of file Phase.cpp.
References Phase::setDensity(), and Phase::setMoleFractions().
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inherited |
Set the density (kg/m^3) and mass fractions.
| rho | Density (kg/m^3) |
| y | vector of species mass fractions, length m_kk |
Definition at line 500 of file Phase.cpp.
References Phase::setDensity(), and Phase::setMassFractions().
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inherited |
Molecular weight of species k.
| k | index of species k |
k. Definition at line 506 of file Phase.cpp.
References Phase::checkSpeciesIndex(), and Phase::m_molwts.
Referenced by VPSSMgr_Water_ConstVol::_updateRefStateThermo(), VPSSMgr_Water_HKFT::_updateRefStateThermo(), VPSSMgr_Water_ConstVol::_updateStandardStateThermo(), VPSSMgr_Water_HKFT::_updateStandardStateThermo(), SingleSpeciesTP::cv_mole(), SingleSpeciesTP::getPartialMolarVolumes(), SingleSpeciesTP::getStandardVolumes(), VPSSMgr_Water_ConstVol::getStandardVolumes_ref(), PDSS::initThermo(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_Water_HKFT::initThermoXML(), PDSS_ConstVol::initThermoXML(), MineralEQ3::initThermoXML(), PDSS_SSVol::initThermoXML(), Phase::molarMass(), MolalityVPSSTP::setSolvent(), HMWSoln::speciesMolarVolume(), and LiquidTransport::stefan_maxwell_solve().
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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.
Definition at line 388 of file Phase.h.
References Phase::molecularWeight().
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inherited |
Copy the vector of molecular weights into vector weights.
| weights | Output vector of molecular weights (kg/kmol) |
Definition at line 512 of file Phase.cpp.
References Phase::molecularWeights().
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inherited |
Copy the vector of molecular weights into array weights.
@param iwt Unused. @param weights Output array of molecular weights (kg/kmol)
Definition at line 521 of file Phase.cpp.
References Phase::molecularWeights().
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inherited |
Copy the vector of molecular weights into array weights.
| weights | Output array of molecular weights (kg/kmol) |
Definition at line 527 of file Phase.cpp.
References Phase::molecularWeights().
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inherited |
Return a const reference to the internal vector of molecular weights.
units = kg / kmol
Definition at line 533 of file Phase.cpp.
References Phase::m_molwts.
Referenced by ReactingSurf1D::eval(), Phase::freezeSpecies(), Phase::getMolecularWeights(), MixTransport::getSpeciesFluxes(), AqueousTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesFluxesExt(), Cantera::getStick(), GasTransport::initGas(), DustyGasTransport::initialize(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), TransportFactory::setupLiquidTransport(), TransportFactory::setupMM(), AqueousTransport::stefan_maxwell_solve(), LiquidTransport::stefan_maxwell_solve(), and StFlow::StFlow().
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inlineinherited |
This routine returns the size of species k.
| k | index of the species |
Definition at line 413 of file Phase.h.
References Phase::m_speciesSize.
Referenced by MolarityIonicVPSSTP::constructPhaseXML(), RedlichKisterVPSSTP::constructPhaseXML(), MargulesVPSSTP::constructPhaseXML(), MixedSolventElectrolyte::constructPhaseXML(), PhaseCombo_Interaction::constructPhaseXML(), IonsFromNeutralVPSSTP::constructPhaseXML(), IdealMolalSoln::constructPhaseXML(), IdealSolidSolnPhase::constructPhaseXML(), DebyeHuckel::constructPhaseXML(), ReactingSurf1D::eval(), SurfPhase::getCoverages(), SurfPhase::initThermo(), IdealMolalSoln::initThermoXML(), LatticeSolidPhase::installSlavePhases(), SurfPhase::setCoverages(), SurfPhase::setCoveragesNoNorm(), and SurfPhase::standardConcentration().
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inherited |
Get the mole fractions by name.
| [out] | x | composition map containing the species mole fractions. |
Definition at line 538 of file Phase.cpp.
References Phase::moleFraction(), Phase::nSpecies(), and Phase::speciesName().
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inherited |
Return the mole fraction of a single species.
| k | species index |
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().
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inherited |
Return the mole fraction of a single species.
| name | String name of the species |
Definition at line 558 of file Phase.cpp.
References Phase::moleFraction(), Cantera::npos, and Phase::speciesIndex().
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inherited |
Return the mass fraction of a single species.
| k | species index |
Definition at line 573 of file Phase.cpp.
References Phase::checkSpeciesIndex(), and Phase::m_y.
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inherited |
Return the mass fraction of a single species.
| name | String name of the species |
Definition at line 579 of file Phase.cpp.
References Phase::massFractions(), Cantera::npos, and Phase::speciesIndex().
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inherited |
Get the species mole fraction vector.
| x | On 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().
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virtualinherited |
Set the mole fractions to the specified values There is no restriction on the sum of the mole fraction vector.
Internally, the Phase object will normalize this vector before storing its contents.
| x | Array of unnormalized mole fraction values (input). Must have a length greater than or equal to the number of species, m_kk. |
Reimplemented in IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, LatticePhase, MixtureFugacityTP, IdealSolidSolnPhase, LatticeSolidPhase, and RedlichKwongMFTP.
Definition at line 317 of file Phase.cpp.
References Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, Phase::m_ym, ckr::max(), and Phase::stateMFChangeCalc().
Referenced by ChemEquil::calcEmoles(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), PureFluidPhase::initThermo(), SingleSpeciesTP::initThermo(), WaterSSTP::initThermoXML(), IonsFromNeutralVPSSTP::setConcentrations(), IonsFromNeutralVPSSTP::setMassFractions(), IonsFromNeutralVPSSTP::setMassFractions_NoNorm(), MolalityVPSSTP::setMolalities(), MolalityVPSSTP::setMolalitiesByName(), Inlet1D::setMoleFractions(), OutletRes1D::setMoleFractions(), LatticeSolidPhase::setMoleFractions(), IdealSolidSolnPhase::setMoleFractions(), MixtureFugacityTP::setMoleFractions(), LatticePhase::setMoleFractions(), GibbsExcessVPSSTP::setMoleFractions(), IonsFromNeutralVPSSTP::setMoleFractions(), IdealSolidSolnPhase::setMoleFractions_NoNorm(), LatticePhase::setMoleFractions_NoNorm(), Phase::setMoleFractionsByName(), ThermoPhase::setState_PX(), Phase::setState_RX(), Phase::setState_TNX(), ThermoPhase::setState_TPX(), Phase::setState_TRX(), and Phase::setState_TX().
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virtualinherited |
Set the mole fractions to the specified values without normalizing.
This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.
| x | Input vector of mole fractions. Length is m_kk. |
Reimplemented in IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, LatticePhase, MixtureFugacityTP, IdealSolidSolnPhase, and RedlichKwongMFTP.
Definition at line 350 of file Phase.cpp.
References Cantera::dot(), Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, Phase::m_ym, and Phase::stateMFChangeCalc().
Referenced by MixtureFugacityTP::setMoleFractions_NoNorm(), GibbsExcessVPSSTP::setMoleFractions_NoNorm(), and IonsFromNeutralVPSSTP::setMoleFractions_NoNorm().
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inherited |
Get the species mass fractions.
| [out] | y | Array of mass fractions, length nSpecies() |
Definition at line 589 of file Phase.cpp.
References Phase::m_y.
Referenced by LTI_MassFracs::getMixTransProp(), Cantera::importSolution(), PureFluidPhase::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), ThermoPhase::reportCSV(), Phase::saveState(), Inlet1D::setMoleFractions(), OutletRes1D::setMoleFractions(), and LiquidTransport::update_C().
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inlineinherited |
Return a const pointer to the mass fraction array.
Definition at line 469 of file Phase.h.
References Phase::m_y.
Referenced by MultiTransport::getMassFluxes(), MultiTransport::getSpeciesFluxes(), MixTransport::getSpeciesFluxes(), AqueousTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesVdiff(), SimpleTransport::getSpeciesVdiffES(), and Phase::massFraction().
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virtualinherited |
Set the mass fractions to the specified values and normalize them.
@param[in] y Array of unnormalized mass fraction values. Length
must be greater than or equal to the number of species. The Ptate object will normalize this vector before storing its contents.
Reimplemented in IonsFromNeutralVPSSTP, LatticePhase, GibbsExcessVPSSTP, MixtureFugacityTP, LatticeSolidPhase, IdealSolidSolnPhase, and RedlichKwongMFTP.
Definition at line 387 of file Phase.cpp.
References Phase::m_kk, Phase::m_mmw, Phase::m_rmolwts, Phase::m_y, Phase::m_ym, ckr::max(), Cantera::scale(), and Phase::stateMFChangeCalc().
Referenced by Cantera::importSolution(), IdealSolidSolnPhase::setMassFractions(), MixtureFugacityTP::setMassFractions(), GibbsExcessVPSSTP::setMassFractions(), LatticePhase::setMassFractions(), Phase::setMassFractionsByName(), ThermoPhase::setState_PY(), Phase::setState_RY(), ThermoPhase::setState_TPY(), Phase::setState_TRY(), Phase::setState_TY(), FlowReactor::updateState(), ConstPressureReactor::updateState(), and Reactor::updateState().
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virtualinherited |
Set the mass fractions to the specified values without normalizing.
This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.
| y | Input vector of mass fractions. Length is m_kk. |
Reimplemented in IonsFromNeutralVPSSTP, LatticePhase, GibbsExcessVPSSTP, MixtureFugacityTP, LatticeSolidPhase, IdealSolidSolnPhase, and RedlichKwongMFTP.
Definition at line 403 of file Phase.cpp.
References Phase::m_kk, Phase::m_mmw, Phase::m_rmolwts, Phase::m_y, Phase::m_ym, and Phase::stateMFChangeCalc().
Referenced by Phase::restoreState(), StFlow::setGas(), StFlow::setGasAtMidpoint(), IdealSolidSolnPhase::setMassFractions_NoNorm(), MixtureFugacityTP::setMassFractions_NoNorm(), GibbsExcessVPSSTP::setMassFractions_NoNorm(), and LatticePhase::setMassFractions_NoNorm().
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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().
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inherited |
Concentration of species k.
If k is outside the valid range, an exception will be thrown.
| k | Index of species |
Definition at line 594 of file Phase.cpp.
References Phase::checkSpeciesIndex(), Phase::m_dens, Phase::m_rmolwts, and Phase::m_y.
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virtualinherited |
Set the concentrations to the specified values within the phase.
We set the concentrations here and therefore we set the overall density of the phase. We hold the temperature constant during this operation. Therefore, we have possibly changed the pressure of the phase by calling this routine.
| [in] | conc | Array of concentrations in dimensional units. For bulk phases c[k] is the concentration of the kth species in kmol/m3. For surface phases, c[k] is the concentration in kmol/m2. The length of the vector is the numberof species in the phase. |
Reimplemented in IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, LatticePhase, MixtureFugacityTP, LatticeSolidPhase, IdealSolidSolnPhase, and RedlichKwongMFTP.
Definition at line 605 of file Phase.cpp.
References Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, Phase::m_ym, ckr::max(), Phase::setDensity(), and Phase::stateMFChangeCalc().
Referenced by IdealSolidSolnPhase::setConcentrations(), MixtureFugacityTP::setConcentrations(), LatticePhase::setConcentrations(), GibbsExcessVPSSTP::setConcentrations(), ImplicitSurfChem::setConcSpecies(), SurfPhase::setCoverages(), and SurfPhase::setCoveragesNoNorm().
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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().
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inherited |
Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge.
| k | species 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().
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inherited |
Charge density [C/m^3].
Definition at line 647 of file Phase.cpp.
References Phase::charge(), Phase::moleFraction(), and Phase::nSpecies().
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inlineinherited |
Returns the number of spatial dimensions (1, 2, or 3)
Definition at line 523 of file Phase.h.
References Phase::m_ndim.
Referenced by Kinetics::addPhase(), EdgeKinetics::finalize(), InterfaceKinetics::finalize(), IdealSolnGasVPSS::getUnitsStandardConc(), RedlichKwongMFTP::getUnitsStandardConc(), IdealMolalSoln::getUnitsStandardConc(), MolalityVPSSTP::getUnitsStandardConc(), IdealSolidSolnPhase::getUnitsStandardConc(), ThermoPhase::getUnitsStandardConc(), DebyeHuckel::getUnitsStandardConc(), and HMWSoln::getUnitsStandardConc().
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inlineinherited |
Set the number of spatial dimensions (1, 2, or 3).
The number of spatial dimensions is used for vector involving directions.
| ndim | Input 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().
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inlineinherited |
Temperature (K).
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().
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inlinevirtualinherited |
Density (kg/m^3).
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().
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inherited |
Molar density (kmol/m^3).
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().
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inherited |
Molar volume (m^3/kmol).
Definition at line 637 of file Phase.cpp.
References Phase::molarDensity().
Referenced by RedlichKwongMFTP::cp_mole(), HMWSoln::cv_mole(), RedlichKwongMFTP::getActivityCoefficients(), RedlichKwongMFTP::getChemPotentials(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarVolumes(), ThermoPhase::intEnergy_mole(), RedlichKwongMFTP::pressureDerivatives(), MixtureFugacityTP::setState_TR(), and LiquidTransport::stefan_maxwell_solve().
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inlinevirtualinherited |
Set the internally stored density (kg/m^3) of the phase Note the density of a phase is an independent variable.
| [in] | density | density (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().
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virtualinherited |
Set the internally stored molar density (kmol/m^3) of the phase.
| [in] | molarDensity | Input 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().
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inlinevirtualinherited |
Set the internally stored temperature of the phase (K).
| temp | Temperature in Kelvin |
Reimplemented in HMWSoln, DebyeHuckel, IonsFromNeutralVPSSTP, WaterSSTP, MixtureFugacityTP, VPStandardStateTP, and RedlichKwongMFTP.
Definition at line 570 of file Phase.h.
References Phase::m_temp.
Referenced by ChemEquil::equilibrate(), ReactingSurf1D::eval(), TransportFactory::fitProperties(), WaterSSTP::initThermoXML(), Phase::restoreState(), StFlow::setGas(), StFlow::setGasAtMidpoint(), ThermoPhase::setState_HPorUV(), PureFluidPhase::setState_Psat(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), Phase::setState_TNX(), VPStandardStateTP::setState_TP(), IdealMolalSoln::setState_TP(), MixtureFugacityTP::setState_TP(), GibbsExcessVPSSTP::setState_TP(), DebyeHuckel::setState_TP(), ThermoPhase::setState_TP(), HMWSoln::setState_TP(), SingleSpeciesTP::setState_TPX(), ThermoPhase::setState_TPX(), SingleSpeciesTP::setState_TPY(), ThermoPhase::setState_TPY(), Phase::setState_TR(), MixtureFugacityTP::setState_TR(), Phase::setState_TRX(), Phase::setState_TRY(), PureFluidPhase::setState_Tsat(), Phase::setState_TX(), Phase::setState_TY(), SingleSpeciesTP::setState_UV(), SurfPhase::setStateFromXML(), ThermoPhase::setStateFromXML(), RedlichKwongMFTP::setTemperature(), PDSS_IonsFromNeutral::setTemperature(), WaterSSTP::setTemperature(), ChemEquil::setToEquilState(), and Reactor::updateState().
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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.
| [in] | Q | Array of length m_kk that is to be averaged. |
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().
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inherited |
Evaluate the mass-fraction-weighted mean of an array Q.
\[ \sum_k Y_k Q_k \]
| [in] | Q | Array of species property values in mass units. |
Definition at line 663 of file Phase.cpp.
References Cantera::dot(), and Phase::m_y.
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inlineinherited |
The mean molecular weight. Units: (kg/kmol)
Definition at line 592 of file Phase.h.
References Phase::m_mmw.
Referenced by IdealSolnGasVPSS::calcDensity(), GibbsExcessVPSSTP::calcDensity(), IdealMolalSoln::calcDensity(), LatticePhase::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), MixtureFugacityTP::calculatePsat(), ThermoPhase::cp_mass(), RedlichKwongMFTP::critDensity(), ThermoPhase::cv_mass(), RedlichKwongMFTP::densityCalc(), MixtureFugacityTP::densityCalc(), RedlichKwongMFTP::densSpinodalGas(), RedlichKwongMFTP::densSpinodalLiquid(), ThermoPhase::enthalpy_mass(), ThermoPhase::entropy_mass(), IdealSolidSolnPhase::getActivityConcentrations(), GasTransport::getMixDiffCoeffs(), AqueousTransport::getMixDiffCoeffs(), GasTransport::getMixDiffCoeffsMass(), MultiTransport::getMultiDiffCoeffs(), WaterSSTP::getStandardVolumes_ref(), ThermoPhase::gibbs_mass(), RedlichKwongMFTP::hresid(), ThermoPhase::intEnergy_mass(), Phase::molarDensity(), MixtureFugacityTP::phaseState(), RedlichKwongMFTP::pressure(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), Phase::setMolarDensity(), IdealGasPhase::setPressure(), RedlichKwongMFTP::sresid(), SimpleTransport::update_C(), LiquidTransport::update_C(), StFlow::updateThermo(), StFlow::updateTransport(), and MixtureFugacityTP::z().
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Evaluate \( \sum_k X_k \log X_k \).
Definition at line 668 of file Phase.cpp.
References Phase::m_mmw, Phase::m_ym, and Cantera::sum_xlogx().
Referenced by IdealSolnGasVPSS::entropy_mole(), ConstDensityThermo::entropy_mole(), RedlichKwongMFTP::entropy_mole(), IdealSolidSolnPhase::entropy_mole(), LatticePhase::entropy_mole(), IdealGasPhase::entropy_mole(), and IdealSolidSolnPhase::gibbs_mole().
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Evaluate \( \sum_k X_k \log Q_k \).
| Q | Vector of length m_kk to take the log average of |
Definition at line 673 of file Phase.cpp.
References Phase::m_mmw, Phase::m_ym, and Cantera::sum_xlogQ().
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Add an element.
| symbol | Atomic symbol std::string. |
| weight | Atomic 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().
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Add an element from an XML specification.
| e | Reference to the XML_Node where the element is described. |
Definition at line 701 of file Phase.cpp.
References Phase::addElement().
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Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol.
If not unique, nothing is done.
| symbol | String symbol of the element |
| weight | Atomic weight of the element (kg kmol-1). |
| atomicNumber | Atomic number of the element (unitless) |
| entropy298 | Entropy 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_type | Specifies 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().
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Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol.
If not unique, nothing is done.
| e | Reference 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().
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Add all elements referenced in an XML_Node tree.
| phase | Reference 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().
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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().
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True if freezeElements has been called.
Definition at line 836 of file Phase.cpp.
References Phase::m_elementsFrozen.
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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.
| symbol | String symbol of the element |
| weight | Atomic weight of the element (kg kmol-1). |
| atomicNumber | Atomic number of the element (unitless) |
| entropy298 | Entropy 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_type | Specifies 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().
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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.
| name | String name of the species |
| comp | Array containing the elemental composition of the species. |
| charge | Charge of the species. Defaults to zero. |
| size | Size 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().
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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().
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inlineinherited |
True if freezeSpecies has been called.
Definition at line 694 of file Phase.h.
References Phase::m_speciesFrozen.
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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().
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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.
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().
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Initialize. Make a local copy of the vector of molecular weights, and resize the composition arrays to the appropriate size.
| mw | Vector 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().
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inlineprotectedinherited |
Set the molecular weight of a single species to a given value.
| k | id of the species |
| mw | Molecular 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().
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Lower value of the temperature for which reference thermo is valid.
Definition at line 722 of file SingleSpeciesTP.h.
Referenced by StoichSubstanceSSTP::initThermo(), SingleSpeciesTP::initThermo(), and SingleSpeciesTP::operator=().
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Upper value of the temperature for which reference thermo is valid.
Definition at line 724 of file SingleSpeciesTP.h.
Referenced by StoichSubstanceSSTP::initThermo(), SingleSpeciesTP::initThermo(), and SingleSpeciesTP::operator=().
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The current pressure of the solution (Pa)
It gets initialized to 1 atm.
Definition at line 730 of file SingleSpeciesTP.h.
Referenced by StoichSubstanceSSTP::getEnthalpy_RT(), MineralEQ3::getEnthalpy_RT(), SingleSpeciesTP::operator=(), StoichSubstanceSSTP::pressure(), MineralEQ3::pressure(), FixedChemPotSSTP::pressure(), MetalSHEelectrons::pressure(), StoichSubstanceSSTP::setPressure(), MineralEQ3::setPressure(), FixedChemPotSSTP::setPressure(), and MetalSHEelectrons::setPressure().
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Reference pressure (Pa) must be the same for all species
Definition at line 736 of file SingleSpeciesTP.h.
Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), StoichSubstanceSSTP::getEnthalpy_RT(), MineralEQ3::getEnthalpy_RT(), MetalSHEelectrons::getEntropy_R(), MetalSHEelectrons::getGibbs_RT(), StoichSubstanceSSTP::getIntEnergy_RT(), MineralEQ3::getIntEnergy_RT(), StoichSubstanceSSTP::getIntEnergy_RT_ref(), MineralEQ3::getIntEnergy_RT_ref(), MetalSHEelectrons::getIntEnergy_RT_ref(), StoichSubstanceSSTP::initThermo(), SingleSpeciesTP::initThermo(), and SingleSpeciesTP::operator=().
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mutableprotectedinherited |
Last temperature used to evaluate the thermodynamic polynomial.
Definition at line 739 of file SingleSpeciesTP.h.
Referenced by SingleSpeciesTP::_updateThermo(), FixedChemPotSSTP::FixedChemPotSSTP(), and SingleSpeciesTP::operator=().
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mutableprotectedinherited |
Dimensionless enthalpy at the (mtlast, m_p0)
Definition at line 742 of file SingleSpeciesTP.h.
Referenced by SingleSpeciesTP::_updateThermo(), FixedChemPotSSTP::FixedChemPotSSTP(), SingleSpeciesTP::getEnthalpy_RT_ref(), SingleSpeciesTP::getGibbs_RT_ref(), StoichSubstanceSSTP::getIntEnergy_RT(), MineralEQ3::getIntEnergy_RT(), StoichSubstanceSSTP::getIntEnergy_RT_ref(), MineralEQ3::getIntEnergy_RT_ref(), MetalSHEelectrons::getIntEnergy_RT_ref(), StoichSubstanceSSTP::initThermo(), SingleSpeciesTP::initThermo(), and SingleSpeciesTP::operator=().
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mutableprotectedinherited |
Dimensionless heat capacity at the (mtlast, m_p0)
Definition at line 744 of file SingleSpeciesTP.h.
Referenced by SingleSpeciesTP::_updateThermo(), StoichSubstanceSSTP::getCp_R(), MineralEQ3::getCp_R(), MetalSHEelectrons::getCp_R(), SingleSpeciesTP::getCp_R_ref(), StoichSubstanceSSTP::initThermo(), SingleSpeciesTP::initThermo(), and SingleSpeciesTP::operator=().
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Dimensionless entropy at the (mtlast, m_p0)
Definition at line 746 of file SingleSpeciesTP.h.
Referenced by SingleSpeciesTP::_updateThermo(), FixedChemPotSSTP::FixedChemPotSSTP(), SingleSpeciesTP::getEntropy_R_ref(), StoichSubstanceSSTP::getGibbs_RT(), MineralEQ3::getGibbs_RT(), SingleSpeciesTP::getGibbs_RT_ref(), StoichSubstanceSSTP::initThermo(), SingleSpeciesTP::initThermo(), and SingleSpeciesTP::operator=().
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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().
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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().
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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().
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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().
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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().
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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=().
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Contains the standard state convention.
Definition at line 1648 of file ThermoPhase.h.
Referenced by ThermoPhase::operator=(), and ThermoPhase::standardStateConvention().
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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().
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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().
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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().
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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=().
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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().
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protectedinherited |
Vector of species charges. length m_kk.
Definition at line 742 of file Phase.h.
Referenced by Phase::addUniqueSpecies(), HMWSoln::applyphScale(), HMWSoln::calcMolalitiesCropped(), MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), Phase::charge(), IonsFromNeutralVPSSTP::getDissociationCoeffs(), MolarityIonicVPSSTP::initThermo(), DebyeHuckel::initThermoXML(), Phase::operator=(), HMWSoln::printCoeffs(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), HMWSoln::relative_molal_enthalpy(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), DebyeHuckel::s_update_lnMolalityActCoeff(), HMWSoln::s_update_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(), and HMWSoln::s_updateScaling_pHScaling_dT2().
1.8.2