Cantera
3.1.0a1
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This phase is based upon the mixing-rule assumption that all molality-based activity coefficients are equal to one. More...
#include <IdealMolalSoln.h>
This phase is based upon the mixing-rule assumption that all molality-based activity coefficients are equal to one.
This is a full instantiation of a ThermoPhase object. The assumption is that the molality-based activity coefficient is equal to one. This also implies that the osmotic coefficient is equal to one.
Note, this does not mean that the solution is an ideal solution. In fact, there is a singularity in the formulation as the solvent concentration goes to zero.
The mechanical equation of state is currently assumed to be that of an incompressible solution. This may change in the future. Each species has its own molar volume. The molar volume is a constant.
Class IdealMolalSoln represents a condensed phase. The phase and the pure species phases which comprise the standard states of the species are assumed to have zero volume expansivity and zero isothermal compressibility. Each species does, however, have constant but distinct partial molar volumes equal to their pure species molar volumes. The class derives from class ThermoPhase, and overloads the virtual methods defined there with ones that use expressions appropriate for incompressible mixtures.
The standard concentrations can have three different forms. See setStandardConcentrationModel().
\( V^0_0 \) is the solvent standard molar volume. \( m^{\Delta} \) is a constant equal to a molality of \( 1.0 \quad\mbox{gm kmol}^{-1} \).
The current default is to have mformGC = 2.
The value and form of the activity concentration will affect reaction rate constants involving species in this phase.
An example phase definition is given in the YAML API Reference.
Definition at line 67 of file IdealMolalSoln.h.
Public Member Functions | |
IdealMolalSoln (const string &inputFile="", const string &id="") | |
Constructor for phase initialization. More... | |
string | type () const override |
String indicating the thermodynamic model implemented. More... | |
bool | isIdeal () const override |
Boolean indicating whether phase is ideal. More... | |
bool | addSpecies (shared_ptr< Species > spec) override |
Add a Species to this Phase. More... | |
void | initThermo () override |
Initialize the ThermoPhase object after all species have been set up. More... | |
void | getParameters (AnyMap &phaseNode) const override |
Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function. More... | |
void | setStandardConcentrationModel (const string &model) |
Set the standard concentration model. More... | |
void | setCutoffModel (const string &model) |
Set cutoff model. Must be one of 'none', 'poly', or 'polyExp'. More... | |
double | speciesMolarVolume (int k) const |
Report the molar volume of species k. More... | |
void | getSpeciesMolarVolumes (double *smv) const |
Fill in a return vector containing the species molar volumes units - \( m^3 kmol^{-1} \). More... | |
Molar Thermodynamic Properties of the Solution | |
double | enthalpy_mole () const override |
Molar enthalpy of the solution. Units: J/kmol. More... | |
double | intEnergy_mole () const override |
Molar internal energy of the solution: Units: J/kmol. More... | |
double | entropy_mole () const override |
Molar entropy of the solution. Units: J/kmol/K. More... | |
double | gibbs_mole () const override |
Molar Gibbs function for the solution: Units J/kmol. More... | |
double | cp_mole () const override |
Molar heat capacity of the solution at constant pressure. Units: J/kmol/K. More... | |
Activities and Activity Concentrations | |
The activity \( a_k \) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T) + \hat R T \ln a_k. \] The quantity \( \mu_k^0(T) \) is the chemical potential at unit activity, which depends only on temperature and the pressure. | |
Units | standardConcentrationUnits () const override |
Returns the units of the "standard concentration" for this phase. More... | |
void | getActivityConcentrations (double *c) const override |
This method returns an array of generalized concentrations. More... | |
double | standardConcentration (size_t k=0) const override |
Return the standard concentration for the kth species. More... | |
void | getActivities (double *ac) const override |
Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. More... | |
void | getMolalityActivityCoefficients (double *acMolality) const override |
Get the array of non-dimensional molality-based activity coefficients at the current solution temperature, pressure, and solution concentration. More... | |
Partial Molar Properties of the Solution | |
void | getChemPotentials (double *mu) const override |
Get the species chemical potentials: Units: J/kmol. More... | |
void | getPartialMolarEnthalpies (double *hbar) const override |
Returns an array of partial molar enthalpies for the species in the mixture. More... | |
void | getPartialMolarIntEnergies (double *hbar) const override |
Returns an array of partial molar internal energies for the species in the mixture. More... | |
void | getPartialMolarEntropies (double *sbar) const override |
Returns an array of partial molar entropies of the species in the solution. More... | |
void | getPartialMolarVolumes (double *vbar) const override |
void | getPartialMolarCp (double *cpbar) const override |
Partial molar heat capacity of the solution:. UnitsL J/kmol/K. More... | |
Public Member Functions inherited from MolalityVPSSTP | |
MolalityVPSSTP () | |
Default Constructor. More... | |
void | setState_TPM (double t, double p, const double *const molalities) |
Set the temperature (K), pressure (Pa), and molalities (gmol kg-1) of the solutes. More... | |
void | setState_TPM (double t, double p, const Composition &m) |
Set the temperature (K), pressure (Pa), and molalities. More... | |
void | setState_TPM (double t, double p, const string &m) |
Set the temperature (K), pressure (Pa), and molalities. More... | |
void | setState (const AnyMap &state) override |
Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model. More... | |
void | getdlnActCoeffdlnN (const size_t ld, double *const dlnActCoeffdlnN) override |
Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers. More... | |
string | report (bool show_thermo=true, double threshold=1e-14) const override |
returns a summary of the state of the phase as a string More... | |
string | phaseOfMatter () const override |
String indicating the mechanical phase of the matter in this Phase. More... | |
void | setpHScale (const int pHscaleType) |
Set the pH scale, which determines the scale for single-ion activity coefficients. More... | |
int | pHScale () const |
Reports the pH scale, which determines the scale for single-ion activity coefficients. More... | |
void | setMoleFSolventMin (double xmolSolventMIN) |
Sets the minimum mole fraction in the molality formulation. More... | |
double | moleFSolventMin () const |
Returns the minimum mole fraction in the molality formulation. More... | |
void | calcMolalities () const |
Calculates the molality of all species and stores the result internally. More... | |
void | getMolalities (double *const molal) const |
This function will return the molalities of the species. More... | |
void | setMolalities (const double *const molal) |
Set the molalities of the solutes in a phase. More... | |
void | setMolalitiesByName (const Composition &xMap) |
Set the molalities of a phase. More... | |
void | setMolalitiesByName (const string &name) |
Set the molalities of a phase. More... | |
int | activityConvention () const override |
We set the convention to molality here. More... | |
void | getActivityConcentrations (double *c) const override |
This method returns an array of generalized concentrations. More... | |
double | standardConcentration (size_t k=0) const override |
Return the standard concentration for the kth species. More... | |
void | getActivities (double *ac) const override |
Get the array of non-dimensional activities (molality based for this class and classes that derive from it) at the current solution temperature, pressure, and solution concentration. More... | |
void | getActivityCoefficients (double *ac) const override |
Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration. More... | |
virtual double | osmoticCoefficient () const |
Calculate the osmotic coefficient. More... | |
bool | addSpecies (shared_ptr< Species > spec) override |
Add a Species to this Phase. More... | |
void | initThermo () override |
Initialize the ThermoPhase object after all species have been set up. More... | |
Public Member Functions inherited from VPStandardStateTP | |
void | setTemperature (const double temp) override |
Set the temperature of the phase. More... | |
void | setPressure (double p) override |
Set the internally stored pressure (Pa) at constant temperature and composition. More... | |
void | setState_TP (double T, double pres) override |
Set the temperature and pressure at the same time. More... | |
double | pressure () const override |
Returns the current pressure of the phase. More... | |
virtual void | updateStandardStateThermo () const |
Updates the standard state thermodynamic functions at the current T and P of the solution. More... | |
double | minTemp (size_t k=npos) const override |
Minimum temperature for which the thermodynamic data for the species or phase are valid. More... | |
double | maxTemp (size_t k=npos) const override |
Maximum temperature for which the thermodynamic data for the species are valid. More... | |
PDSS * | providePDSS (size_t k) |
const PDSS * | providePDSS (size_t k) const |
VPStandardStateTP () | |
Constructor. More... | |
~VPStandardStateTP () override | |
bool | isCompressible () const override |
Return whether phase represents a compressible substance. More... | |
int | standardStateConvention () const override |
This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based. More... | |
void | getStandardChemPotentials (double *mu) const override |
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. More... | |
void | getEnthalpy_RT (double *hrt) const override |
Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution. More... | |
void | getEntropy_R (double *sr) const override |
Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution. More... | |
void | getGibbs_RT (double *grt) const override |
Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution. More... | |
void | getPureGibbs (double *gpure) const override |
Get the Gibbs functions for the standard state of the species at the current T and P of the solution. More... | |
void | getIntEnergy_RT (double *urt) const override |
Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution. More... | |
void | getCp_R (double *cpr) const override |
Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution. More... | |
void | getStandardVolumes (double *vol) const override |
Get the molar volumes of the species standard states at the current T and P of the solution. More... | |
virtual const vector< double > & | getStandardVolumes () const |
void | initThermo () override |
Initialize the ThermoPhase object after all species have been set up. More... | |
void | getSpeciesParameters (const string &name, AnyMap &speciesNode) const override |
Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase. More... | |
bool | addSpecies (shared_ptr< Species > spec) override |
Add a Species to this Phase. More... | |
void | installPDSS (size_t k, unique_ptr< PDSS > &&pdss) |
Install a PDSS object for species k More... | |
virtual bool | addSpecies (shared_ptr< Species > spec) |
Add a Species to this Phase. More... | |
void | getEnthalpy_RT_ref (double *hrt) const override |
Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species. More... | |
void | getGibbs_RT_ref (double *grt) const override |
Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species. More... | |
void | getGibbs_ref (double *g) const override |
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. More... | |
void | getEntropy_R_ref (double *er) const override |
Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species. More... | |
void | getCp_R_ref (double *cprt) const override |
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. More... | |
void | getStandardVolumes_ref (double *vol) const override |
Get the molar volumes of the species reference states at the current T and P_ref of the solution. More... | |
Public Member Functions inherited from ThermoPhase | |
ThermoPhase ()=default | |
Constructor. More... | |
double | RT () const |
Return the Gas Constant multiplied by the current temperature. More... | |
double | equivalenceRatio () const |
Compute the equivalence ratio for the current mixture from available oxygen and required oxygen. More... | |
string | type () const override |
String indicating the thermodynamic model implemented. More... | |
virtual double | refPressure () const |
Returns the reference pressure in Pa. More... | |
double | Hf298SS (const size_t k) const |
Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More... | |
virtual void | modifyOneHf298SS (const size_t k, const double Hf298New) |
Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More... | |
virtual void | resetHf298 (const size_t k=npos) |
Restore the original heat of formation of one or more species. More... | |
bool | chargeNeutralityNecessary () const |
Returns the chargeNeutralityNecessity boolean. More... | |
virtual double | cv_mole () const |
Molar heat capacity at constant volume. Units: J/kmol/K. More... | |
virtual double | soundSpeed () const |
Return the speed of sound. Units: m/s. More... | |
void | setElectricPotential (double v) |
Set the electric potential of this phase (V). More... | |
double | electricPotential () const |
Returns the electric potential of this phase (V). More... | |
virtual double | logStandardConc (size_t k=0) const |
Natural logarithm of the standard concentration of the kth species. More... | |
virtual void | getLnActivityCoefficients (double *lnac) const |
Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. More... | |
void | getElectrochemPotentials (double *mu) const |
Get the species electrochemical potentials. More... | |
virtual void | getIntEnergy_RT_ref (double *urt) const |
Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species. More... | |
double | enthalpy_mass () const |
Specific enthalpy. Units: J/kg. More... | |
double | intEnergy_mass () const |
Specific internal energy. Units: J/kg. More... | |
double | entropy_mass () const |
Specific entropy. Units: J/kg/K. More... | |
double | gibbs_mass () const |
Specific Gibbs function. Units: J/kg. More... | |
double | cp_mass () const |
Specific heat at constant pressure. Units: J/kg/K. More... | |
double | cv_mass () const |
Specific heat at constant volume. Units: J/kg/K. More... | |
virtual void | setState_TPX (double t, double p, const double *x) |
Set the temperature (K), pressure (Pa), and mole fractions. More... | |
virtual void | setState_TPX (double t, double p, const Composition &x) |
Set the temperature (K), pressure (Pa), and mole fractions. More... | |
virtual void | setState_TPX (double t, double p, const string &x) |
Set the temperature (K), pressure (Pa), and mole fractions. More... | |
virtual void | setState_TPY (double t, double p, const double *y) |
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
virtual void | setState_TPY (double t, double p, const Composition &y) |
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
virtual void | setState_TPY (double t, double p, const string &y) |
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
virtual void | setState_HP (double h, double p, double tol=1e-9) |
Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More... | |
virtual void | setState_UV (double u, double v, double tol=1e-9) |
Set the specific internal energy (J/kg) and specific volume (m^3/kg). More... | |
virtual void | setState_SP (double s, double p, double tol=1e-9) |
Set the specific entropy (J/kg/K) and pressure (Pa). More... | |
virtual void | setState_SV (double s, double v, double tol=1e-9) |
Set the specific entropy (J/kg/K) and specific volume (m^3/kg). More... | |
virtual void | setState_ST (double s, double t, double tol=1e-9) |
Set the specific entropy (J/kg/K) and temperature (K). More... | |
virtual void | setState_TV (double t, double v, double tol=1e-9) |
Set the temperature (K) and specific volume (m^3/kg). More... | |
virtual void | setState_PV (double p, double v, double tol=1e-9) |
Set the pressure (Pa) and specific volume (m^3/kg). More... | |
virtual void | setState_UP (double u, double p, double tol=1e-9) |
Set the specific internal energy (J/kg) and pressure (Pa). More... | |
virtual void | setState_VH (double v, double h, double tol=1e-9) |
Set the specific volume (m^3/kg) and the specific enthalpy (J/kg) More... | |
virtual void | setState_TH (double t, double h, double tol=1e-9) |
Set the temperature (K) and the specific enthalpy (J/kg) More... | |
virtual void | setState_SH (double s, double h, double tol=1e-9) |
Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg) More... | |
virtual void | setState_DP (double rho, double p) |
Set the density (kg/m**3) and pressure (Pa) at constant composition. More... | |
void | setMixtureFraction (double mixFrac, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) |
Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More... | |
void | setMixtureFraction (double mixFrac, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) |
Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More... | |
void | setMixtureFraction (double mixFrac, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) |
Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More... | |
double | mixtureFraction (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const |
Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More... | |
double | mixtureFraction (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const |
Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More... | |
double | mixtureFraction (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const |
Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More... | |
void | setEquivalenceRatio (double phi, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) |
Set the mixture composition according to the equivalence ratio. More... | |
void | setEquivalenceRatio (double phi, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) |
Set the mixture composition according to the equivalence ratio. More... | |
void | setEquivalenceRatio (double phi, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) |
Set the mixture composition according to the equivalence ratio. More... | |
double | equivalenceRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const |
Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More... | |
double | equivalenceRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const |
Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More... | |
double | equivalenceRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const |
Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More... | |
double | stoichAirFuelRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const |
Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More... | |
double | stoichAirFuelRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const |
Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More... | |
double | stoichAirFuelRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const |
Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More... | |
void | equilibrate (const string &XY, const string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0) |
Equilibrate a ThermoPhase object. More... | |
virtual void | setToEquilState (const double *mu_RT) |
This method is used by the ChemEquil equilibrium solver. More... | |
virtual bool | compatibleWithMultiPhase () const |
Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More... | |
virtual double | critTemperature () const |
Critical temperature (K). More... | |
virtual double | critPressure () const |
Critical pressure (Pa). More... | |
virtual double | critVolume () const |
Critical volume (m3/kmol). More... | |
virtual double | critCompressibility () const |
Critical compressibility (unitless). More... | |
virtual double | critDensity () const |
Critical density (kg/m3). More... | |
virtual double | satTemperature (double p) const |
Return the saturation temperature given the pressure. More... | |
virtual double | satPressure (double t) |
Return the saturation pressure given the temperature. More... | |
virtual double | vaporFraction () const |
Return the fraction of vapor at the current conditions. More... | |
virtual void | setState_Tsat (double t, double x) |
Set the state to a saturated system at a particular temperature. More... | |
virtual void | setState_Psat (double p, double x) |
Set the state to a saturated system at a particular pressure. More... | |
void | setState_TPQ (double T, double P, double Q) |
Set the temperature, pressure, and vapor fraction (quality). More... | |
void | modifySpecies (size_t k, shared_ptr< Species > spec) override |
Modify the thermodynamic data associated with a species. More... | |
virtual MultiSpeciesThermo & | speciesThermo (int k=-1) |
Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More... | |
virtual const MultiSpeciesThermo & | speciesThermo (int k=-1) const |
void | initThermoFile (const string &inputFile, const string &id) |
Initialize a ThermoPhase object using an input file. More... | |
virtual void | setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap()) |
Set equation of state parameters from an AnyMap phase description. More... | |
AnyMap | parameters (bool withInput=true) const |
Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function. More... | |
const AnyMap & | input () const |
Access input data associated with the phase description. More... | |
AnyMap & | input () |
virtual void | getdlnActCoeffds (const double dTds, const double *const dXds, double *dlnActCoeffds) const |
Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space. More... | |
virtual void | getdlnActCoeffdlnX_diag (double *dlnActCoeffdlnX_diag) const |
Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More... | |
virtual void | getdlnActCoeffdlnN_diag (double *dlnActCoeffdlnN_diag) const |
Get the array of log species mole number derivatives of the log activity coefficients. More... | |
virtual void | getdlnActCoeffdlnN_numderiv (const size_t ld, double *const dlnActCoeffdlnN) |
Public Member Functions inherited from Phase | |
Phase ()=default | |
Default constructor. More... | |
Phase (const Phase &)=delete | |
Phase & | operator= (const Phase &)=delete |
virtual bool | isPure () const |
Return whether phase represents a pure (single species) substance. More... | |
virtual bool | hasPhaseTransition () const |
Return whether phase represents a substance with phase transitions. More... | |
virtual map< string, size_t > | nativeState () const |
Return a map of properties defining the native state of a substance. More... | |
string | nativeMode () const |
Return string acronym representing the native state of a Phase. More... | |
virtual vector< string > | fullStates () const |
Return a vector containing full states defining a phase. More... | |
virtual vector< string > | partialStates () const |
Return a vector of settable partial property sets within a phase. More... | |
virtual size_t | stateSize () const |
Return size of vector defining internal state of the phase. More... | |
void | saveState (vector< double > &state) const |
Save the current internal state of the phase. More... | |
virtual void | saveState (size_t lenstate, double *state) const |
Write to array 'state' the current internal state. More... | |
void | restoreState (const vector< double > &state) |
Restore a state saved on a previous call to saveState. More... | |
virtual void | restoreState (size_t lenstate, const double *state) |
Restore the state of the phase from a previously saved state vector. More... | |
double | molecularWeight (size_t k) const |
Molecular weight of species k . More... | |
void | getMolecularWeights (double *weights) const |
Copy the vector of molecular weights into array weights. More... | |
const vector< double > & | molecularWeights () const |
Return a const reference to the internal vector of molecular weights. More... | |
const vector< double > & | inverseMolecularWeights () const |
Return a const reference to the internal vector of molecular weights. More... | |
void | getCharges (double *charges) const |
Copy the vector of species charges into array charges. More... | |
virtual void | setMolesNoTruncate (const double *const N) |
Set the state of the object with moles in [kmol]. More... | |
double | elementalMassFraction (const size_t m) const |
Elemental mass fraction of element m. More... | |
double | elementalMoleFraction (const size_t m) const |
Elemental mole fraction of element m. More... | |
double | charge (size_t k) const |
Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More... | |
double | chargeDensity () const |
Charge density [C/m^3]. More... | |
size_t | nDim () const |
Returns the number of spatial dimensions (1, 2, or 3) More... | |
void | setNDim (size_t ndim) |
Set the number of spatial dimensions (1, 2, or 3). More... | |
virtual bool | ready () const |
Returns a bool indicating whether the object is ready for use. More... | |
int | stateMFNumber () const |
Return the State Mole Fraction Number. More... | |
bool | caseSensitiveSpecies () const |
Returns true if case sensitive species names are enforced. More... | |
void | setCaseSensitiveSpecies (bool cflag=true) |
Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex. More... | |
vector< double > | getCompositionFromMap (const Composition &comp) const |
Converts a Composition to a vector with entries for each species Species that are not specified are set to zero in the vector. More... | |
void | massFractionsToMoleFractions (const double *Y, double *X) const |
Converts a mixture composition from mole fractions to mass fractions. More... | |
void | moleFractionsToMassFractions (const double *X, double *Y) const |
Converts a mixture composition from mass fractions to mole fractions. More... | |
string | name () const |
Return the name of the phase. More... | |
void | setName (const string &nm) |
Sets the string name for the phase. More... | |
string | elementName (size_t m) const |
Name of the element with index m. More... | |
size_t | elementIndex (const string &name) const |
Return the index of element named 'name'. More... | |
const vector< string > & | elementNames () const |
Return a read-only reference to the vector of element names. More... | |
double | atomicWeight (size_t m) const |
Atomic weight of element m. More... | |
double | entropyElement298 (size_t m) const |
Entropy of the element in its standard state at 298 K and 1 bar. More... | |
int | atomicNumber (size_t m) const |
Atomic number of element m. More... | |
int | elementType (size_t m) const |
Return the element constraint type Possible types include: More... | |
int | changeElementType (int m, int elem_type) |
Change the element type of the mth constraint Reassigns an element type. More... | |
const vector< double > & | atomicWeights () const |
Return a read-only reference to the vector of atomic weights. More... | |
size_t | nElements () const |
Number of elements. More... | |
void | checkElementIndex (size_t m) const |
Check that the specified element index is in range. More... | |
void | checkElementArraySize (size_t mm) const |
Check that an array size is at least nElements(). More... | |
double | nAtoms (size_t k, size_t m) const |
Number of atoms of element m in species k . More... | |
size_t | speciesIndex (const string &name) const |
Returns the index of a species named 'name' within the Phase object. More... | |
string | speciesName (size_t k) const |
Name of the species with index k. More... | |
const vector< string > & | speciesNames () const |
Return a const reference to the vector of species names. More... | |
size_t | nSpecies () const |
Returns the number of species in the phase. More... | |
void | checkSpeciesIndex (size_t k) const |
Check that the specified species index is in range. More... | |
void | checkSpeciesArraySize (size_t kk) const |
Check that an array size is at least nSpecies(). More... | |
void | setMoleFractionsByName (const Composition &xMap) |
Set the species mole fractions by name. More... | |
void | setMoleFractionsByName (const string &x) |
Set the mole fractions of a group of species by name. More... | |
void | setMassFractionsByName (const Composition &yMap) |
Set the species mass fractions by name. More... | |
void | setMassFractionsByName (const string &x) |
Set the species mass fractions by name. More... | |
void | setState_TD (double t, double rho) |
Set the internally stored temperature (K) and density (kg/m^3) More... | |
Composition | getMoleFractionsByName (double threshold=0.0) const |
Get the mole fractions by name. More... | |
double | moleFraction (size_t k) const |
Return the mole fraction of a single species. More... | |
double | moleFraction (const string &name) const |
Return the mole fraction of a single species. More... | |
Composition | getMassFractionsByName (double threshold=0.0) const |
Get the mass fractions by name. More... | |
double | massFraction (size_t k) const |
Return the mass fraction of a single species. More... | |
double | massFraction (const string &name) const |
Return the mass fraction of a single species. More... | |
void | getMoleFractions (double *const x) const |
Get the species mole fraction vector. More... | |
virtual void | setMoleFractions (const double *const x) |
Set the mole fractions to the specified values. More... | |
virtual void | setMoleFractions_NoNorm (const double *const x) |
Set the mole fractions to the specified values without normalizing. More... | |
void | getMassFractions (double *const y) const |
Get the species mass fractions. More... | |
const double * | massFractions () const |
Return a const pointer to the mass fraction array. More... | |
virtual void | setMassFractions (const double *const y) |
Set the mass fractions to the specified values and normalize them. More... | |
virtual void | setMassFractions_NoNorm (const double *const y) |
Set the mass fractions to the specified values without normalizing. More... | |
virtual void | getConcentrations (double *const c) const |
Get the species concentrations (kmol/m^3). More... | |
virtual double | concentration (const size_t k) const |
Concentration of species k. More... | |
virtual void | setConcentrations (const double *const conc) |
Set the concentrations to the specified values within the phase. More... | |
virtual void | setConcentrationsNoNorm (const double *const conc) |
Set the concentrations without ignoring negative concentrations. More... | |
double | temperature () const |
Temperature (K). More... | |
virtual double | electronTemperature () const |
Electron Temperature (K) More... | |
virtual double | density () const |
Density (kg/m^3). More... | |
virtual double | molarDensity () const |
Molar density (kmol/m^3). More... | |
virtual double | molarVolume () const |
Molar volume (m^3/kmol). More... | |
virtual void | setDensity (const double density_) |
Set the internally stored density (kg/m^3) of the phase. More... | |
virtual void | setElectronTemperature (double etemp) |
Set the internally stored electron temperature of the phase (K). More... | |
double | mean_X (const double *const Q) const |
Evaluate the mole-fraction-weighted mean of an array Q. More... | |
double | mean_X (const vector< double > &Q) const |
Evaluate the mole-fraction-weighted mean of an array Q. More... | |
double | meanMolecularWeight () const |
The mean molecular weight. Units: (kg/kmol) More... | |
double | sum_xlogx () const |
Evaluate \( \sum_k X_k \ln X_k \). More... | |
size_t | addElement (const string &symbol, double weight=-12345.0, int atomicNumber=0, double entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS) |
Add an element. More... | |
void | addSpeciesAlias (const string &name, const string &alias) |
Add a species alias (that is, a user-defined alternative species name). More... | |
virtual vector< string > | findIsomers (const Composition &compMap) const |
Return a vector with isomers names matching a given composition map. More... | |
virtual vector< string > | findIsomers (const string &comp) const |
Return a vector with isomers names matching a given composition string. More... | |
shared_ptr< Species > | species (const string &name) const |
Return the Species object for the named species. More... | |
shared_ptr< Species > | species (size_t k) const |
Return the Species object for species whose index is k. More... | |
void | ignoreUndefinedElements () |
Set behavior when adding a species containing undefined elements to just skip the species. More... | |
void | addUndefinedElements () |
Set behavior when adding a species containing undefined elements to add those elements to the phase. More... | |
void | throwUndefinedElements () |
Set the behavior when adding a species containing undefined elements to throw an exception. More... | |
Public Attributes | |
double | IMS_X_o_cutoff_ |
value of the solute mole fraction that centers the cutoff polynomials for the cutoff =1 process; More... | |
double | IMS_gamma_o_min_ |
gamma_o value for the cutoff process at the zero solvent point More... | |
double | IMS_gamma_k_min_ |
gamma_k minimum for the cutoff process at the zero solvent point More... | |
double | IMS_slopefCut_ |
Parameter in the polyExp cutoff treatment. More... | |
double | IMS_slopegCut_ |
Parameter in the polyExp cutoff treatment. More... | |
Parameters in the polyExp cutoff having to do with rate of exp decay | |
double | IMS_cCut_ |
double | IMS_dfCut_ = 0.0 |
double | IMS_efCut_ = 0.0 |
double | IMS_afCut_ = 0.0 |
double | IMS_bfCut_ = 0.0 |
double | IMS_dgCut_ = 0.0 |
double | IMS_egCut_ = 0.0 |
double | IMS_agCut_ = 0.0 |
double | IMS_bgCut_ = 0.0 |
Protected Attributes | |
vector< double > | m_speciesMolarVolume |
Species molar volume \( m^3 kmol^{-1} \). More... | |
int | m_formGC = 2 |
The standard concentrations can have one of three different forms: 0 = 'unity', 1 = 'species-molar-volume', 2 = 'solvent-molar-volume'. More... | |
int | IMS_typeCutoff_ = 0 |
Cutoff type. More... | |
Protected Attributes inherited from MolalityVPSSTP | |
int | m_pHScalingType = PHSCALE_PITZER |
Scaling to be used for output of single-ion species activity coefficients. More... | |
size_t | m_indexCLM = npos |
Index of the phScale species. More... | |
double | m_weightSolvent = 18.01528 |
Molecular weight of the Solvent. More... | |
double | m_xmolSolventMIN = 0.01 |
In any molality implementation, it makes sense to have a minimum solvent mole fraction requirement, since the implementation becomes singular in the xmolSolvent=0 limit. More... | |
double | m_Mnaught = 18.01528E-3 |
This is the multiplication factor that goes inside log expressions involving the molalities of species. More... | |
vector< double > | m_molalities |
Current value of the molalities of the species in the phase. More... | |
Protected Attributes inherited from VPStandardStateTP | |
double | m_Pcurrent = OneAtm |
Current value of the pressure - state variable. More... | |
double | m_minTemp = 0.0 |
The minimum temperature at which data for all species is valid. More... | |
double | m_maxTemp = BigNumber |
The maximum temperature at which data for all species is valid. More... | |
double | m_Tlast_ss = -1.0 |
The last temperature at which the standard state thermodynamic properties were calculated at. More... | |
double | m_Plast_ss = -1.0 |
The last pressure at which the Standard State thermodynamic properties were calculated at. More... | |
vector< unique_ptr< PDSS > > | m_PDSS_storage |
Storage for the PDSS objects for the species. More... | |
vector< double > | m_h0_RT |
Vector containing the species reference enthalpies at T = m_tlast and P = p_ref. More... | |
vector< double > | m_cp0_R |
Vector containing the species reference constant pressure heat capacities at T = m_tlast and P = p_ref. More... | |
vector< double > | m_g0_RT |
Vector containing the species reference Gibbs functions at T = m_tlast and P = p_ref. More... | |
vector< double > | m_s0_R |
Vector containing the species reference entropies at T = m_tlast and P = p_ref. More... | |
vector< double > | m_V0 |
Vector containing the species reference molar volumes. More... | |
vector< double > | m_hss_RT |
Vector containing the species Standard State enthalpies at T = m_tlast and P = m_plast. More... | |
vector< double > | m_cpss_R |
Vector containing the species Standard State constant pressure heat capacities at T = m_tlast and P = m_plast. More... | |
vector< double > | m_gss_RT |
Vector containing the species Standard State Gibbs functions at T = m_tlast and P = m_plast. More... | |
vector< double > | m_sss_R |
Vector containing the species Standard State entropies at T = m_tlast and P = m_plast. More... | |
vector< double > | m_Vss |
Vector containing the species standard state volumes at T = m_tlast and P = m_plast. More... | |
Protected Attributes inherited from ThermoPhase | |
MultiSpeciesThermo | m_spthermo |
Pointer to the calculation manager for species reference-state thermodynamic properties. More... | |
AnyMap | m_input |
Data supplied via setParameters. More... | |
double | m_phi = 0.0 |
Stored value of the electric potential for this phase. Units are Volts. More... | |
bool | m_chargeNeutralityNecessary = false |
Boolean indicating whether a charge neutrality condition is a necessity. More... | |
int | m_ssConvention = cSS_CONVENTION_TEMPERATURE |
Contains the standard state convention. More... | |
double | m_tlast = 0.0 |
last value of the temperature processed by reference state More... | |
Protected Attributes inherited from Phase | |
ValueCache | m_cache |
Cached for saved calculations within each ThermoPhase. More... | |
size_t | m_kk = 0 |
Number of species in the phase. More... | |
size_t | m_ndim = 3 |
Dimensionality of the phase. More... | |
vector< double > | m_speciesComp |
Atomic composition of the species. More... | |
vector< double > | m_speciesCharge |
Vector of species charges. length m_kk. More... | |
map< string, shared_ptr< Species > > | m_species |
UndefElement::behavior | m_undefinedElementBehavior = UndefElement::add |
Flag determining behavior when adding species with an undefined element. More... | |
bool | m_caseSensitiveSpecies = false |
Flag determining whether case sensitive species names are enforced. More... | |
Private Member Functions | |
void | s_updateIMS_lnMolalityActCoeff () const |
This function will be called to update the internally stored natural logarithm of the molality activity coefficients. More... | |
void | calcIMSCutoffParams_ () |
Calculate parameters for cutoff treatments of activity coefficients. More... | |
Private Attributes | |
vector< double > | m_tmpV |
vector of size m_kk, used as a temporary holding area. More... | |
vector< double > | IMS_lnActCoeffMolal_ |
Logarithm of the molal activity coefficients. More... | |
Mechanical Equation of State Properties | |
In this equation of state implementation, the density is a function only of the mole fractions. Therefore, it can't be an independent variable. Instead, the pressure is used as the independent variable. Functions which try to set the thermodynamic state by calling setDensity() will cause an exception to be thrown. | |
double | isothermalCompressibility () const override |
The isothermal compressibility. Units: 1/Pa. More... | |
double | thermalExpansionCoeff () const override |
The thermal expansion coefficient. Units: 1/K. More... | |
void | calcDensity () override |
Calculate the density of the mixture using the partial molar volumes and mole fractions as input. More... | |
Additional Inherited Members | |
Protected Member Functions inherited from MolalityVPSSTP | |
virtual void | getUnscaledMolalityActivityCoefficients (double *acMolality) const |
Get the array of unscaled non-dimensional molality based activity coefficients at the current solution temperature, pressure, and solution concentration. More... | |
virtual void | applyphScale (double *acMolality) const |
Apply the current phScale to a set of activity Coefficients or activities. More... | |
Protected Member Functions inherited from VPStandardStateTP | |
virtual void | _updateStandardStateThermo () const |
Updates the standard state thermodynamic functions at the current T and P of the solution. More... | |
void | invalidateCache () override |
Invalidate any cached values which are normally updated only when a change in state is detected. More... | |
const vector< double > & | Gibbs_RT_ref () const |
Protected Member Functions inherited from Phase | |
void | assertCompressible (const string &setter) const |
Ensure that phase is compressible. More... | |
void | assignDensity (const double density_) |
Set the internally stored constant density (kg/m^3) of the phase. More... | |
void | setMolecularWeight (const int k, const double mw) |
Set the molecular weight of a single species to a given value. More... | |
virtual void | compositionChanged () |
Apply changes to the state which are needed after the composition changes. More... | |
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explicit |
Constructor for phase initialization.
This constructor will initialize a phase, by reading the required information from an input file.
inputFile | Name of the Input file that contains information about the phase. If blank, an empty phase will be created. |
id | id of the phase within the input file |
Definition at line 37 of file IdealMolalSoln.cpp.
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inlineoverridevirtual |
String indicating the thermodynamic model implemented.
Usually corresponds to the name of the derived class, less any suffixes such as "Phase", TP", "VPSS", etc.
Reimplemented from Phase.
Definition at line 81 of file IdealMolalSoln.h.
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inlineoverridevirtual |
Boolean indicating whether phase is ideal.
Reimplemented from ThermoPhase.
Definition at line 85 of file IdealMolalSoln.h.
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overridevirtual |
Molar enthalpy of the solution. Units: J/kmol.
Returns the amount of enthalpy per mole of solution. For an ideal molal solution,
\[ \bar{h}(T, P, X_k) = \sum_k X_k \bar{h}_k(T) \]
The formula is written in terms of the partial molar enthalpies. \( \bar{h}_k(T, p, m_k) \). See the partial molar enthalpy function, getPartialMolarEnthalpies(), for details.
Units: J/kmol
Reimplemented from ThermoPhase.
Definition at line 48 of file IdealMolalSoln.cpp.
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overridevirtual |
Molar internal energy of the solution: Units: J/kmol.
Returns the amount of internal energy per mole of solution. For an ideal molal solution,
\[ \bar{u}(T, P, X_k) = \sum_k X_k \bar{u}_k(T) \]
The formula is written in terms of the partial molar internal energy. \( \bar{u}_k(T, p, m_k) \).
Reimplemented from ThermoPhase.
Definition at line 54 of file IdealMolalSoln.cpp.
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overridevirtual |
Molar entropy of the solution. Units: J/kmol/K.
Returns the amount of entropy per mole of solution. For an ideal molal solution,
\[ \bar{s}(T, P, X_k) = \sum_k X_k \bar{s}_k(T) \]
The formula is written in terms of the partial molar entropies. \( \bar{s}_k(T, p, m_k) \). See the partial molar entropies function, getPartialMolarEntropies(), for details.
Units: J/kmol/K.
Reimplemented from ThermoPhase.
Definition at line 60 of file IdealMolalSoln.cpp.
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overridevirtual |
Molar Gibbs function for the solution: Units J/kmol.
Returns the Gibbs free energy of the solution per mole of the solution.
\[ \bar{g}(T, P, X_k) = \sum_k X_k \mu_k(T) \]
Units: J/kmol
Reimplemented from ThermoPhase.
Definition at line 66 of file IdealMolalSoln.cpp.
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overridevirtual |
Molar heat capacity of the solution at constant pressure. Units: J/kmol/K.
\[ \bar{c}_p(T, P, X_k) = \sum_k X_k \bar{c}_{p,k}(T) \]
Units: J/kmol/K
Reimplemented from ThermoPhase.
Definition at line 72 of file IdealMolalSoln.cpp.
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overrideprotectedvirtual |
Calculate the density of the mixture using the partial molar volumes and mole fractions as input.
The formula for this is
\[ \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} \]
where \( X_k \) are the mole fractions, \( W_k \) are the molecular weights, and \( V_k \) are the pure species molar volumes.
Note, the basis behind this formula is that in an ideal solution the partial molar volumes are equal to the pure species molar volumes. We have additionally specified in this class that the pure species molar volumes are independent of temperature and pressure.
NOTE: This function is not a member of the ThermoPhase base class.
Reimplemented from VPStandardStateTP.
Definition at line 80 of file IdealMolalSoln.cpp.
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overridevirtual |
The isothermal compressibility. Units: 1/Pa.
The isothermal compressibility is defined as
\[ \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T \]
It's equal to zero for this model, since the molar volume doesn't change with pressure or temperature.
Reimplemented from ThermoPhase.
Definition at line 87 of file IdealMolalSoln.cpp.
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overridevirtual |
The thermal expansion coefficient. Units: 1/K.
The thermal expansion coefficient is defined as
\[ \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P \]
It's equal to zero for this model, since the molar volume doesn't change with pressure or temperature.
Reimplemented from ThermoPhase.
Definition at line 92 of file IdealMolalSoln.cpp.
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overridevirtual |
Returns the units of the "standard concentration" for this phase.
These are the units of the values returned by the functions getActivityConcentrations() and standardConcentration(), which can vary between different ThermoPhase-derived classes, or change within a single class depending on input options. See the documentation for standardConcentration() for the derived class for specific details.
Reimplemented from ThermoPhase.
Definition at line 99 of file IdealMolalSoln.cpp.
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overridevirtual |
This method returns an array of generalized concentrations.
\( C^a_k \) are defined such that \( a_k = C^a_k / C^0_k, \) where \( C^0_k \) is a standard concentration defined below and \( a_k \) are activities used in the thermodynamic functions. These activity (or generalized) concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions. Note that they may or may not have units of concentration — they might be partial pressures, mole fractions, or surface coverages, for example.
c | Output array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase. |
Reimplemented from ThermoPhase.
Definition at line 109 of file IdealMolalSoln.cpp.
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overridevirtual |
Return the standard concentration for the kth species.
The standard concentration \( C^0_k \) used to normalize the activity (that is, generalized) concentration. In many cases, this quantity will be the same for all species in a phase - for example, for an ideal gas \( C^0_k = P/\hat R T \). For this reason, this method returns a single value, instead of an array. However, for phases in which the standard concentration is species-specific (such as surface species of different sizes), this method may be called with an optional parameter indicating the species.
k | Optional parameter indicating the species. The default is to assume this refers to species 0. |
Reimplemented from ThermoPhase.
Definition at line 126 of file IdealMolalSoln.cpp.
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overridevirtual |
Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.
(note solvent is on molar scale)
ac | Output activity coefficients. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 142 of file IdealMolalSoln.cpp.
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overridevirtual |
Get the array of non-dimensional molality-based activity coefficients at the current solution temperature, pressure, and solution concentration.
(note solvent is on molar scale. The solvent molar based activity coefficient is returned).
acMolality | Output Molality-based activity coefficients. Length: m_kk. |
Reimplemented from MolalityVPSSTP.
Definition at line 171 of file IdealMolalSoln.cpp.
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overridevirtual |
Get the species chemical potentials: Units: J/kmol.
This function returns a vector of chemical potentials of the species in solution.
\[ \mu_k = \mu^{o}_k(T,P) + R T \ln(\frac{m_k}{m^\Delta}) \]
\[ \mu_w = \mu^{o}_w(T,P) + R T ((X_w - 1.0) / X_w) \]
\( w \) refers to the solvent species. \( X_w \) is the mole fraction of the solvent. \( m_k \) is the molality of the kth solute. \( m^\Delta \) is 1 gmol solute per kg solvent.
Units: J/kmol.
mu | Output vector of species chemical potentials. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 193 of file IdealMolalSoln.cpp.
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overridevirtual |
Returns an array of partial molar enthalpies for the species in the mixture.
Units (J/kmol). For this phase, the partial molar enthalpies are equal to the species standard state enthalpies.
\[ \bar h_k(T,P) = \hat h^{ref}_k(T) + (P - P_{ref}) \hat V^0_k \]
The reference-state pure-species enthalpies, \( \hat h^{ref}_k(T) \), at the reference pressure, \( P_{ref} \), are computed by the species thermodynamic property manager. They are polynomial functions of temperature.
hbar | Output vector of partial molar enthalpies. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 231 of file IdealMolalSoln.cpp.
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overridevirtual |
Returns an array of partial molar internal energies for the species in the mixture.
Units (J/kmol). For this phase, the partial molar internal energies are equal to the species standard state internal energies (which are equal to the reference state internal energies)
\[ \bar u_k(T,P) = \hat u^{ref}_k(T) \]
hbar | Output vector of partial molar internal energies, length m_kk |
Reimplemented from ThermoPhase.
Definition at line 239 of file IdealMolalSoln.cpp.
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overridevirtual |
Returns an array of partial molar entropies of the species in the solution.
Units: J/kmol.
Maxwell's equations provide an insight in how to calculate this (p.215 Smith and Van Ness)
\[ \frac{d(\mu_k)}{dT} = -\bar{s}_i \]
For this phase, the partial molar entropies are equal to the standard state species entropies plus the ideal molal solution contribution.
\[ \bar{s}_k(T,P) = s^0_k(T) - R \ln( \frac{m_k}{m^{\triangle}} ) \]
\[ \bar{s}_w(T,P) = s^0_w(T) - R ((X_w - 1.0) / X_w) \]
The subscript, w, refers to the solvent species. \( X_w \) is the mole fraction of solvent. The reference-state pure-species entropies, \( s^0_k(T) \), at the reference pressure, \( P_{ref} \), are computed by the species thermodynamic property manager. They are polynomial functions of temperature.
sbar | Output vector of partial molar entropies. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 247 of file IdealMolalSoln.cpp.
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overridevirtual |
For this solution, the partial molar volumes are equal to the constant species molar volumes.
Units: m^3 kmol-1.
vbar | Output vector of partial molar volumes. |
Reimplemented from ThermoPhase.
Definition at line 276 of file IdealMolalSoln.cpp.
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overridevirtual |
Partial molar heat capacity of the solution:. UnitsL J/kmol/K.
The kth partial molar heat capacity is equal to the temperature derivative of the partial molar enthalpy of the kth species in the solution at constant P and composition (p. 220 Smith and Van Ness).
\[ \bar{Cp}_k(T,P) = {Cp}^0_k(T) \]
For this solution, this is equal to the reference state heat capacities.
Units: J/kmol/K
cpbar | Output vector of partial molar heat capacities. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 281 of file IdealMolalSoln.cpp.
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overridevirtual |
Returns true
if the species was successfully added, or false
if the species was ignored.
Derived classes which need to size arrays according to the number of species should overload this method. The derived class implementation should call the base class method, and, if this returns true
(indicating that the species has been added), adjust their array sizes accordingly.
Reimplemented from Phase.
Definition at line 293 of file IdealMolalSoln.cpp.
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overridevirtual |
Initialize the ThermoPhase object after all species have been set up.
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. Derived classes which do override this function should call their parent class's implementation of this function as their last action.
When importing from an AnyMap phase description (or from a YAML file), setupPhase() adds all the species, stores the input data in m_input, and then calls this method to set model parameters from the data stored in m_input.
Reimplemented from ThermoPhase.
Definition at line 304 of file IdealMolalSoln.cpp.
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overridevirtual |
Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.
This does not include user-defined fields available in input().
Reimplemented from ThermoPhase.
Definition at line 331 of file IdealMolalSoln.cpp.
void setStandardConcentrationModel | ( | const string & | model | ) |
Set the standard concentration model.
Must be one of 'unity', 'species-molar-volume', or 'solvent-molar-volume'. The default is 'solvent-molar-volume'.
model | ActivityConc | StandardConc |
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unity | \( {m_k}/ { m^{\Delta}} \) | \( 1.0 \) |
species-molar-volume | \( m_k / (m^{\Delta} V_k) \) | \( 1.0 / V_k \) |
solvent-molar-volume | \( m_k / (m^{\Delta} V^0_0) \) | \( 1.0 / V^0_0 \) |
Definition at line 373 of file IdealMolalSoln.cpp.
void setCutoffModel | ( | const string & | model | ) |
Set cutoff model. Must be one of 'none', 'poly', or 'polyExp'.
Definition at line 389 of file IdealMolalSoln.cpp.
double speciesMolarVolume | ( | int | k | ) | const |
void getSpeciesMolarVolumes | ( | double * | smv | ) | const |
Fill in a return vector containing the species molar volumes units - \( m^3 kmol^{-1} \).
smv | Output vector of species molar volumes. |
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private |
This function will be called to update the internally stored natural logarithm of the molality activity coefficients.
Normally the solutes are all zero. However, sometimes they are not, due to stability schemes.
gamma_k_molar = gamma_k_molal / Xmol_solvent
gamma_o_molar = gamma_o_molal
Definition at line 405 of file IdealMolalSoln.cpp.
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private |
Calculate parameters for cutoff treatments of activity coefficients.
Some cutoff treatments for the activity coefficients actually require some calculations to create a consistent treatment.
This routine is called during the setup to calculate these parameters
Definition at line 506 of file IdealMolalSoln.cpp.
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protected |
Species molar volume \( m^3 kmol^{-1} \).
Definition at line 394 of file IdealMolalSoln.h.
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protected |
The standard concentrations can have one of three different forms: 0 = 'unity', 1 = 'species-molar-volume', 2 = 'solvent-molar-volume'.
See setStandardConcentrationModel().
Definition at line 401 of file IdealMolalSoln.h.
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protected |
Cutoff type.
Definition at line 404 of file IdealMolalSoln.h.
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mutableprivate |
vector of size m_kk, used as a temporary holding area.
Definition at line 408 of file IdealMolalSoln.h.
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mutableprivate |
Logarithm of the molal activity coefficients.
Normally these are all one. However, stability schemes will change that
Definition at line 414 of file IdealMolalSoln.h.
double IMS_X_o_cutoff_ |
value of the solute mole fraction that centers the cutoff polynomials for the cutoff =1 process;
Definition at line 418 of file IdealMolalSoln.h.
double IMS_gamma_o_min_ |
gamma_o value for the cutoff process at the zero solvent point
Definition at line 421 of file IdealMolalSoln.h.
double IMS_gamma_k_min_ |
gamma_k minimum for the cutoff process at the zero solvent point
Definition at line 424 of file IdealMolalSoln.h.
double IMS_slopefCut_ |
Parameter in the polyExp cutoff treatment.
This is the slope of the f function at the zero solvent point. Default value is 0.6
Definition at line 428 of file IdealMolalSoln.h.
double IMS_slopegCut_ |
Parameter in the polyExp cutoff treatment.
This is the slope of the g function at the zero solvent point. Default value is 0.0
Definition at line 432 of file IdealMolalSoln.h.