Cantera  2.2.1
IdealMolalSoln Class Reference

This phase is based upon the mixing-rule assumption that all molality-based activity coefficients are equal to one. More...

#include <IdealMolalSoln.h>

Inheritance diagram for IdealMolalSoln:
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Collaboration diagram for IdealMolalSoln:
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## Public Member Functions

IdealMolalSoln ()
Constructor. More...

IdealMolalSoln (const IdealMolalSoln &)
Copy Constructor. More...

IdealMolalSolnoperator= (const IdealMolalSoln &)
Assignment operator. More...

IdealMolalSoln (const std::string &inputFile, const std::string &id="")
Constructor for phase initialization. More...

IdealMolalSoln (XML_Node &phaseRef, const std::string &id="")
Constructor for phase initialization. More...

ThermoPhaseduplMyselfAsThermoPhase () const
Duplication function. More...

virtual void initThermo ()
Initialization routine for an IdealMolalSoln phase. More...

virtual void initThermoXML (XML_Node &phaseNode, const std::string &id="")
Import and initialize an IdealMolalSoln phase specification in an XML tree into the current object. More...

double speciesMolarVolume (int k) const
Report the molar volume of species k. More...

void getSpeciesMolarVolumes (double *smv) const

Molar Thermodynamic Properties of the Solution
virtual doublereal enthalpy_mole () const
Molar enthalpy of the solution. Units: J/kmol. More...

virtual doublereal intEnergy_mole () const
Molar internal energy of the solution: Units: J/kmol. More...

virtual doublereal entropy_mole () const
Molar entropy of the solution. Units: J/kmol/K. More...

virtual doublereal gibbs_mole () const
Molar Gibbs function for the solution: Units J/kmol. More...

virtual doublereal cp_mole () const
Molar heat capacity of the solution at constant pressure. Units: J/kmol/K. More...

virtual doublereal cv_mole () const
Molar heat capacity of the solution at constant volume. 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

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

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

virtual void getActivityConcentrations (doublereal *c) const

virtual doublereal standardConcentration (size_t k=0) const
The standard concentration $$C^0_k$$ used to normalize the generalized concentration. More...

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

virtual void getActivities (doublereal *ac) const

virtual void getMolalityActivityCoefficients (doublereal *acMolality) const

Partial Molar Properties of the Solution
virtual void getChemPotentials (doublereal *mu) const
Get the species chemical potentials: Units: J/kmol. More...

virtual void getPartialMolarEnthalpies (doublereal *hbar) const
Returns an array of partial molar enthalpies for the species in the mixture. More...

virtual void getPartialMolarEntropies (doublereal *sbar) const
Returns an array of partial molar entropies of the species in the solution. Units: J/kmol. More...

virtual void getPartialMolarVolumes (doublereal *vbar) const

virtual void getPartialMolarCp (doublereal *cpbar) const
Partial molar heat capacity of the solution:. UnitsL J/kmol/K. More...

Chemical Equilibrium
virtual void setToEquilState (const doublereal *lambda_RT)
This method is used by the ChemEquil equilibrium solver. More...

Public Member Functions inherited from MolalityVPSSTP
MolalityVPSSTP ()
Default Constructor. More...

MolalityVPSSTP (const MolalityVPSSTP &b)
Copy constructor. More...

MolalityVPSSTPoperator= (const MolalityVPSSTP &b)
Assignment operator. More...

virtual void setStateFromXML (const XML_Node &state)
Set equation of state parameter values from XML entries. More...

void setState_TPM (doublereal t, doublereal p, const doublereal *const molalities)
Set the temperature (K), pressure (Pa), and molalities (gmol kg-1) of the solutes. More...

void setState_TPM (doublereal t, doublereal p, const compositionMap &m)
Set the temperature (K), pressure (Pa), and molalities. More...

void setState_TPM (doublereal t, doublereal p, const std::string &m)
Set the temperature (K), pressure (Pa), and molalities. More...

virtual void getdlnActCoeffdlnN (const size_t ld, doublereal *const dlnActCoeffdlnN)
Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers. More...

virtual std::string report (bool show_thermo=true, doublereal threshold=1e-14) const
returns a summary of the state of the phase as a string 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 setSolvent (size_t k)
This routine sets the index number of the solvent for the phase. More...

size_t solventIndex () const
Returns the solvent index. More...

void setMoleFSolventMin (doublereal xmolSolventMIN)
Sets the minimum mole fraction in the molality formulation. More...

doublereal 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 (doublereal *const molal) const
This function will return the molalities of the species. More...

void setMolalities (const doublereal *const molal)
Set the molalities of the solutes in a phase. More...

void setMolalitiesByName (const compositionMap &xMap)
Set the molalities of a phase. More...

void setMolalitiesByName (const std::string &name)
Set the molalities of a phase. More...

int activityConvention () const
This method returns the activity convention. More...

void getActivityCoefficients (doublereal *ac) const
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...

void getElectrochemPotentials (doublereal *mu) const
Get the species electrochemical potentials. More...

void initThermoXML (XML_Node &phaseNode, const std::string &id)
Import and initialize a ThermoPhase object. More...

Public Member Functions inherited from VPStandardStateTP
VPStandardStateTP ()
Constructor. More...

VPStandardStateTP (const VPStandardStateTP &b)
Copy Constructor. More...

VPStandardStateTPoperator= (const VPStandardStateTP &b)
Assignment operator. More...

virtual ~VPStandardStateTP ()
Destructor. More...

virtual int standardStateConvention () const
This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based. More...

virtual void getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const
Get the array of log concentration-like derivatives of the log activity coefficients. More...

void getChemPotentials_RT (doublereal *mu) const
Get the array of non-dimensional species chemical potentials. More...

virtual void getStandardChemPotentials (doublereal *mu) const
Get the array of chemical potentials at unit activity. More...

virtual void getEnthalpy_RT (doublereal *hrt) const
Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution. More...

virtual void getEntropy_R (doublereal *sr) const
Get the array of nondimensional Enthalpy functions for the standard state species at the current T and P of the solution. More...

virtual void getGibbs_RT (doublereal *grt) const
Get the nondimensional Gibbs functions for the species at their standard states of solution at the current T and P of the solution. More...

void getPureGibbs (doublereal *gpure) const
Get the standard state Gibbs functions for each species at the current T and P. More...

virtual void getIntEnergy_RT (doublereal *urt) const
Returns the vector of nondimensional internal Energies of the standard state at the current temperature and pressure of the solution for each species. More...

virtual void getCp_R (doublereal *cpr) const
Get the nondimensional Heat Capacities at constant pressure for the standard state of the species at the current T and P. More...

virtual void getStandardVolumes (doublereal *vol) const
Get the molar volumes of each species in their standard states at the current T and P of the solution. More...

virtual const vector_fpgetStandardVolumes () const

virtual void setTemperature (const doublereal temp)
Set the temperature of the phase. More...

doublereal pressure () const
Returns the current pressure of the phase. More...

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

virtual bool addSpecies (shared_ptr< Species > spec)
Add a Species to this Phase. More...

void setVPSSMgr (VPSSMgr *vp_ptr)
set the VPSS Mgr More...

VPSSMgrprovideVPSSMgr ()
Return a pointer to the VPSSMgr for this phase. More...

void createInstallPDSS (size_t k, const XML_Node &s, const XML_Node *phaseNode_ptr)

PDSSprovidePDSS (size_t k)

const PDSSprovidePDSS (size_t k) const

virtual void getEnthalpy_RT_ref (doublereal *hrt) const
Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species. More...

void modifyOneHf298SS (const size_t k, const doublereal Hf298New)
Modify the value of the 298 K Heat of Formation of the standard state of one species in the phase (J kmol-1) More...

virtual void getGibbs_RT_ref (doublereal *grt) const
Returns the vector of nondimensional Gibbs free energies of the reference state at the current temperature of the solution and the reference pressure for the species. More...

virtual void getGibbs_ref (doublereal *g) const

virtual void getEntropy_R_ref (doublereal *er) const

virtual void getCp_R_ref (doublereal *cprt) const

virtual void getStandardVolumes_ref (doublereal *vol) const
Get the molar volumes of the species reference states at the current T and P_ref of the solution. More...

Public Member Functions inherited from ThermoPhase
ThermoPhase ()
Constructor. More...

virtual ~ThermoPhase ()
Destructor. Deletes the species thermo manager. More...

ThermoPhase (const ThermoPhase &right)
Copy Constructor for the ThermoPhase object. More...

ThermoPhaseoperator= (const ThermoPhase &right)
Assignment operator. More...

doublereal _RT () const
Return the Gas Constant multiplied by the current temperature. More...

virtual int eosType () const
Equation of state type flag. More...

virtual doublereal refPressure () const
Returns the reference pressure in Pa. More...

virtual doublereal minTemp (size_t k=npos) const
Minimum temperature for which the thermodynamic data for the species or phase are valid. More...

doublereal Hf298SS (const int k) const
Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...

virtual doublereal maxTemp (size_t k=npos) const
Maximum temperature for which the thermodynamic data for the species are valid. More...

bool chargeNeutralityNecessary () const
Returns the chargeNeutralityNecessity boolean. More...

virtual doublereal cv_vib (int, double) const

void setElectricPotential (doublereal v)
Set the electric potential of this phase (V). More...

doublereal electricPotential () const
Returns the electric potential of this phase (V). More...

virtual doublereal logStandardConc (size_t k=0) const
Natural logarithm of the standard concentration of the kth species. More...

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. More...

void getElectrochemPotentials (doublereal *mu) const
Get the species electrochemical potentials. More...

virtual void getPartialMolarIntEnergies (doublereal *ubar) const
Return an array of partial molar internal energies for the species in the mixture. More...

virtual void getdPartialMolarVolumes_dT (doublereal *d_vbar_dT) const
Return an array of derivatives of partial molar volumes wrt temperature for the species in the mixture. More...

virtual void getdPartialMolarVolumes_dP (doublereal *d_vbar_dP) const
Return an array of derivatives of partial molar volumes wrt pressure for the species in the mixture. More...

virtual void getdStandardVolumes_dT (doublereal *d_vol_dT) const
Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution. More...

virtual void getdStandardVolumes_dP (doublereal *d_vol_dP) const
Get the derivative molar volumes of the species standard states wrt pressure at the current T and P of the solution. More...

virtual void getIntEnergy_RT_ref (doublereal *urt) const
Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species. More...

virtual void setReferenceComposition (const doublereal *const x)
Sets the reference composition. More...

virtual void getReferenceComposition (doublereal *const x) const
Gets the reference composition. More...

doublereal enthalpy_mass () const
Specific enthalpy. More...

doublereal intEnergy_mass () const
Specific internal energy. More...

doublereal entropy_mass () const
Specific entropy. More...

doublereal gibbs_mass () const
Specific Gibbs function. More...

doublereal cp_mass () const
Specific heat at constant pressure. More...

doublereal cv_mass () const
Specific heat at constant volume. More...

virtual void setState_TPX (doublereal t, doublereal p, const doublereal *x)
Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void setState_TPX (doublereal t, doublereal p, const compositionMap &x)
Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void setState_TPX (doublereal t, doublereal p, const std::string &x)
Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void setState_TPY (doublereal t, doublereal p, const doublereal *y)
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void setState_TPY (doublereal t, doublereal p, const compositionMap &y)
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void setState_TPY (doublereal t, doublereal p, const std::string &y)
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void setState_PX (doublereal p, doublereal *x)
Set the pressure (Pa) and mole fractions. More...

virtual void setState_PY (doublereal p, doublereal *y)
Set the internally stored pressure (Pa) and mass fractions. More...

virtual void setState_HP (doublereal h, doublereal p, doublereal tol=1.e-4)
Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More...

virtual void setState_UV (doublereal u, doublereal v, doublereal tol=1.e-4)
Set the specific internal energy (J/kg) and specific volume (m^3/kg). More...

virtual void setState_SP (doublereal s, doublereal p, doublereal tol=1.e-4)
Set the specific entropy (J/kg/K) and pressure (Pa). More...

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

void equilibrate (const std::string &XY, const std::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...

void setElementPotentials (const vector_fp &lambda)
Stores the element potentials in the ThermoPhase object. More...

bool getElementPotentials (doublereal *lambda) const
Returns the element potentials stored in the ThermoPhase object. More...

virtual doublereal critTemperature () const
Critical temperature (K). More...

virtual doublereal critPressure () const
Critical pressure (Pa). More...

virtual doublereal critVolume () const
Critical volume (m3/kmol). More...

virtual doublereal critCompressibility () const
Critical compressibility (unitless). More...

virtual doublereal critDensity () const
Critical density (kg/m3). More...

virtual doublereal satTemperature (doublereal p) const
Return the saturation temperature given the pressure. More...

virtual doublereal satPressure (doublereal t)
Return the saturation pressure given the temperature. More...

virtual doublereal vaporFraction () const
Return the fraction of vapor at the current conditions. More...

virtual void setState_Tsat (doublereal t, doublereal x)
Set the state to a saturated system at a particular temperature. More...

virtual void setState_Psat (doublereal p, doublereal x)
Set the state to a saturated system at a particular pressure. More...

void saveSpeciesData (const size_t k, const XML_Node *const data)
Store a reference pointer to the XML tree containing the species data for this phase. More...

const std::vector< const
XML_Node * > &
speciesData () const
Return a pointer to the vector of XML nodes containing the species data for this phase. More...

void setSpeciesThermo (SpeciesThermo *spthermo)
Install a species thermodynamic property manager. More...

virtual SpeciesThermospeciesThermo (int k=-1)
Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More...

virtual void initThermoFile (const std::string &inputFile, const std::string &id)

virtual void installSlavePhases (Cantera::XML_Node *phaseNode)
Add in species from Slave phases. More...

virtual void setParameters (int n, doublereal *const c)
Set the equation of state parameters. More...

virtual void getParameters (int &n, doublereal *const c) const
Get the equation of state parameters in a vector. More...

virtual void setParametersFromXML (const XML_Node &eosdata)
Set equation of state parameter values from XML entries. More...

virtual void getdlnActCoeffds (const doublereal dTds, const doublereal *const dXds, doublereal *dlnActCoeffds) const
Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space. More...

virtual void getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const
Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More...

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

virtual void reportCSV (std::ofstream &csvFile) const
returns a summary of the state of the phase to a comma separated file. More...

Public Member Functions inherited from Phase
Phase ()
Default constructor. More...

virtual ~Phase ()
Destructor. More...

Phase (const Phase &right)
Copy Constructor. More...

Phaseoperator= (const Phase &right)
Assignment operator. More...

XML_Nodexml () const
Returns a const reference to the XML_Node that describes the phase. More...

void setXMLdata (XML_Node &xmlPhase)
Stores the XML tree information for the current phase. More...

void saveState (vector_fp &state) const
Save the current internal state of the phase Write to vector 'state' the current internal state. More...

void saveState (size_t lenstate, doublereal *state) const
Write to array 'state' the current internal state. More...

void restoreState (const vector_fp &state)
Restore a state saved on a previous call to saveState. More...

void restoreState (size_t lenstate, const doublereal *state)
Restore the state of the phase from a previously saved state vector. More...

doublereal molecularWeight (size_t k) const
Molecular weight of species k. More...

void getMolecularWeights (vector_fp &weights) const
Copy the vector of molecular weights into vector weights. More...

void getMolecularWeights (doublereal *weights) const
Copy the vector of molecular weights into array weights. More...

const vector_fpmolecularWeights () const
Return a const reference to the internal vector of molecular weights. More...

doublereal size (size_t k) const
This routine returns the size of species k. More...

doublereal charge (size_t k) const
Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More...

doublereal chargeDensity () const
Charge density [C/m^3]. More...

size_t nDim () const
Returns the number of spatial dimensions (1, 2, or 3) More...

void setNDim (size_t ndim)
Set the number of spatial dimensions (1, 2, or 3). More...

Returns a bool indicating whether the object is ready for use. More...

int stateMFNumber () const
Return the State Mole Fraction Number. More...

std::string id () const
Return the string id for the phase. More...

void setID (const std::string &id)
Set the string id for the phase. More...

std::string name () const
Return the name of the phase. More...

void setName (const std::string &nm)
Sets the string name for the phase. More...

std::string elementName (size_t m) const
Name of the element with index m. More...

size_t elementIndex (const std::string &name) const
Return the index of element named 'name'. More...

const std::vector< std::string > & elementNames () const
Return a read-only reference to the vector of element names. More...

doublereal atomicWeight (size_t m) const
Atomic weight of element m. More...

doublereal entropyElement298 (size_t m) const
Entropy of the element in its standard state at 298 K and 1 bar. More...

int atomicNumber (size_t m) const
Atomic number of element m. More...

int elementType (size_t m) const
Return the element constraint type Possible types include: More...

int changeElementType (int m, int elem_type)
Change the element type of the mth constraint Reassigns an element type. More...

const vector_fpatomicWeights () 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 Throws an exception if m is greater than nElements()-1. More...

void checkElementArraySize (size_t mm) const
Check that an array size is at least nElements() Throws an exception if mm is less than nElements(). More...

doublereal nAtoms (size_t k, size_t m) const
Number of atoms of element m in species k. More...

void getAtoms (size_t k, double *atomArray) const
Get a vector containing the atomic composition of species k. More...

size_t speciesIndex (const std::string &name) const
Returns the index of a species named 'name' within the Phase object. More...

std::string speciesName (size_t k) const
Name of the species with index k. More...

std::string speciesSPName (int k) const
Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More...

const std::vector< std::string > & speciesNames () const
Return a const reference to the vector of species names. More...

size_t nSpecies () const
Returns the number of species in the phase. More...

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

void checkSpeciesArraySize (size_t kk) const
Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies(). More...

void setMoleFractionsByName (const compositionMap &xMap)
Set the species mole fractions by name. More...

void setMoleFractionsByName (const std::string &x)
Set the mole fractions of a group of species by name. More...

void setMassFractionsByName (const compositionMap &yMap)
Set the species mass fractions by name. More...

void setMassFractionsByName (const std::string &x)
Set the species mass fractions by name. More...

void setState_TRX (doublereal t, doublereal dens, const doublereal *x)
Set the internally stored temperature (K), density, and mole fractions. More...

void setState_TRX (doublereal t, doublereal dens, const compositionMap &x)
Set the internally stored temperature (K), density, and mole fractions. More...

void setState_TRY (doublereal t, doublereal dens, const doublereal *y)
Set the internally stored temperature (K), density, and mass fractions. More...

void setState_TRY (doublereal t, doublereal dens, const compositionMap &y)
Set the internally stored temperature (K), density, and mass fractions. More...

void setState_TNX (doublereal t, doublereal n, const doublereal *x)
Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. More...

void setState_TR (doublereal t, doublereal rho)
Set the internally stored temperature (K) and density (kg/m^3) More...

void setState_TX (doublereal t, doublereal *x)
Set the internally stored temperature (K) and mole fractions. More...

void setState_TY (doublereal t, doublereal *y)
Set the internally stored temperature (K) and mass fractions. More...

void setState_RX (doublereal rho, doublereal *x)
Set the density (kg/m^3) and mole fractions. More...

void setState_RY (doublereal rho, doublereal *y)
Set the density (kg/m^3) and mass fractions. More...

void getMoleFractionsByName (compositionMap &x) const
Get the mole fractions by name. More...

compositionMap getMoleFractionsByName (double threshold=0.0) const
Get the mole fractions by name. More...

doublereal moleFraction (size_t k) const
Return the mole fraction of a single species. More...

doublereal moleFraction (const std::string &name) const
Return the mole fraction of a single species. More...

compositionMap getMassFractionsByName (double threshold=0.0) const
Get the mass fractions by name. More...

doublereal massFraction (size_t k) const
Return the mass fraction of a single species. More...

doublereal massFraction (const std::string &name) const
Return the mass fraction of a single species. More...

void getMoleFractions (doublereal *const x) const
Get the species mole fraction vector. More...

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. More...

virtual void setMoleFractions_NoNorm (const doublereal *const x)
Set the mole fractions to the specified values without normalizing. More...

void getMassFractions (doublereal *const y) const
Get the species mass fractions. More...

const doublereal * massFractions () const
Return a const pointer to the mass fraction array. More...

virtual void setMassFractions (const doublereal *const y)
Set the mass fractions to the specified values and normalize them. More...

virtual void setMassFractions_NoNorm (const doublereal *const y)
Set the mass fractions to the specified values without normalizing. More...

void getConcentrations (doublereal *const c) const
Get the species concentrations (kmol/m^3). More...

doublereal concentration (const size_t k) const
Concentration of species k. More...

virtual void setConcentrations (const doublereal *const conc)
Set the concentrations to the specified values within the phase. More...

doublereal elementalMassFraction (const size_t m) const
Elemental mass fraction of element m. More...

doublereal elementalMoleFraction (const size_t m) const
Elemental mole fraction of element m. More...

const doublereal * moleFractdivMMW () const
Returns a const pointer to the start of the moleFraction/MW array. More...

doublereal temperature () const
Temperature (K). More...

virtual doublereal density () const
Density (kg/m^3). More...

doublereal molarDensity () const
Molar density (kmol/m^3). More...

doublereal molarVolume () const
Molar volume (m^3/kmol). More...

doublereal mean_X (const doublereal *const Q) const
Evaluate the mole-fraction-weighted mean of an array Q. More...

doublereal mean_X (const vector_fp &Q) const
Evaluate the mole-fraction-weighted mean of an array Q. More...

doublereal mean_Y (const doublereal *const Q) const
Evaluate the mass-fraction-weighted mean of an array Q. More...

doublereal meanMolecularWeight () const
The mean molecular weight. Units: (kg/kmol) More...

doublereal sum_xlogx () const
Evaluate $$\sum_k X_k \log X_k$$. More...

doublereal sum_xlogQ (doublereal *const Q) const
Evaluate $$\sum_k X_k \log Q_k$$. More...

size_t addElement (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 from an XML specification. More...

void addUniqueElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

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

Add all elements referenced in an XML_Node tree. More...

void freezeElements ()

bool elementsFrozen ()
True if freezeElements has been called. More...

size_t addUniqueElementAfterFreeze (const std::string &symbol, doublereal weight, int atomicNumber, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

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

void addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)
Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name. More...

shared_ptr< Speciesspecies (const std::string &name) const
Return the Species object for the named species. More...

shared_ptr< Speciesspecies (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...

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

int IMS_typeCutoff_
Cutoff type. More...

doublereal IMS_X_o_cutoff_
value of the solute mole fraction that centers the cutoff polynomials for the cutoff =1 process; More...

doublereal IMS_gamma_o_min_
gamma_o value for the cutoff process at the zero solvent point More...

doublereal IMS_gamma_k_min_
gamma_k minimum for the cutoff process at the zero solvent point More...

doublereal IMS_slopefCut_
Parameter in the polyExp cutoff treatment. More...

doublereal IMS_slopegCut_
Parameter in the polyExp cutoff treatment. More...

Parameters in the polyExp cutoff treatment having to do with rate of exp decay
doublereal IMS_cCut_

doublereal IMS_dfCut_

doublereal IMS_efCut_

doublereal IMS_afCut_

doublereal IMS_bfCut_

doublereal IMS_dgCut_

doublereal IMS_egCut_

doublereal IMS_agCut_

doublereal IMS_bgCut_

Public Attributes inherited from Phase
enum CT_RealNumber_Range_Behavior realNumberRangeBehavior_
Overflow behavior of real number calculations involving this thermo object. More...

## Protected Attributes

vector_fp m_speciesMolarVolume
Species molar volume $$m^3 kmol^{-1}$$. More...

int m_formGC
The standard concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the XML file. More...

Protected Attributes inherited from MolalityVPSSTP
size_t m_indexSolvent
Index of the solvent. More...

int m_pHScalingType
Scaling to be used for output of single-ion species activity coefficients. More...

size_t m_indexCLM
Index of the phScale species. More...

doublereal m_weightSolvent
Molecular weight of the Solvent. More...

doublereal m_xmolSolventMIN

doublereal m_Mnaught
This is the multiplication factor that goes inside log expressions involving the molalities of species. More...

vector_fp m_molalities
Current value of the molalities of the species in the phase. More...

Protected Attributes inherited from VPStandardStateTP
doublereal m_Pcurrent
Current value of the pressure - state variable. More...

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

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

doublereal m_P0

VPSSMgrm_VPSS_ptr
Pointer to the VPSS manager that calculates all of the standard state info efficiently. More...

std::vector< PDSS * > m_PDSS_storage
Storage for the PDSS objects for the species. More...

Protected Attributes inherited from ThermoPhase
SpeciesThermom_spthermo
Pointer to the calculation manager for species reference-state thermodynamic properties. More...

std::vector< const XML_Node * > m_speciesData
Vector of pointers to the species databases. More...

doublereal m_phi
Stored value of the electric potential for this phase. More...

vector_fp m_lambdaRRT
Vector of element potentials. More...

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

bool m_chargeNeutralityNecessary
Boolean indicating whether a charge neutrality condition is a necessity. More...

int m_ssConvention
Contains the standard state convention. More...

std::vector< doublereal > xMol_Ref
Reference Mole Fraction Composition. More...

doublereal m_tlast
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
Number of species in the phase. More...

size_t m_ndim
Dimensionality of the phase. More...

vector_fp m_speciesComp
Atomic composition of the species. More...

vector_fp m_speciesSize
Vector of species sizes. More...

vector_fp m_speciesCharge
Vector of species charges. length m_kk. More...

std::map< std::string,
shared_ptr< Species > >
m_species

UndefElement::behavior m_undefinedElementBehavior
Flag determining behavior when adding species with an undefined element. 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 initLengths ()
This internal function adjusts the lengths of arrays. More...

void calcIMSCutoffParams_ ()
Calculate parameters for cutoff treatments of activity coefficients. More...

## Private Attributes

vector_fp m_pp
Temporary array used in equilibrium calculations. More...

vector_fp m_tmpV
vector of size m_kk, used as a temporary holding area. More...

vector_fp 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() may cause an exception to be thrown.

virtual void setPressure (doublereal p)
Set the pressure at constant temperature. More...

void setDensity (const doublereal rho)
Overwritten setDensity() function is necessary because the density is not an independent variable. More...

void setMolarDensity (const doublereal rho)
Overwritten setMolarDensity() function is necessary because the density is not an independent variable. More...

virtual void setState_TP (doublereal t, doublereal p)
Set the temperature (K) and pressure (Pa) More...

virtual doublereal isothermalCompressibility () const
The isothermal compressibility. Units: 1/Pa. More...

virtual doublereal thermalExpansionCoeff () const
The thermal expansion coefficient. Units: 1/K. More...

void calcDensity ()
Calculate the density of the mixture using the partial molar volumes and mole fractions as input. More...

Protected Member Functions inherited from MolalityVPSSTP
virtual void getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const
Fills names and data with the column names and species thermo properties to be included in the output of the reportCSV method. More...

virtual void getUnscaledMolalityActivityCoefficients (doublereal *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 (doublereal *acMolality) const
Apply the current phScale to a set of activity Coefficients or activities. More...

Protected Member Functions inherited from VPStandardStateTP
Updates the standard state thermodynamic functions at the current T and P of the solution. More...

const vector_fpGibbs_RT_ref () const

Protected Member Functions inherited from Phase
void setMolecularWeight (const int k, const double mw)
Set the molecular weight of a single species to a given value. More...

## Detailed Description

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 depending on the value of the member attribute m_formGC, which is supplied in the XML file.

 m_formGC ActivityConc StandardConc 0 $${m_k}/ { m^{\Delta}}$$ $$1.0$$ 1 $$m_k / (m^{\Delta} V_k)$$ $$1.0 / V_k$$ 2 $$m_k / (m^{\Delta} V^0_0)$$ $$1.0 / V^0_0$$

$$V^0_0$$ 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.

 <thermo model="IdealMolalSoln">
<standardConc model="solvent_volume" />
<solvent> H2O(l) </solvent>
<activityCoefficients model="IdealMolalSoln" >
<idealMolalSolnCutoff model="polyExp">
<gamma_O_limit> 1.0E-5  </gamma_O_limit>
<gamma_k_limit> 1.0E-5  <gamma_k_limit>
<X_o_cutoff>    0.20    </X_o_cutoff>
<C_0_param>     0.05    </C_0_param>
<slope_f_limit> 0.6     </slope_f_limit>
<slope_g_limit> 0.0     </slope_g_limit>
</idealMolalSolnCutoff>
</activityCoefficients>
</thermo>

Definition at line 97 of file IdealMolalSoln.h.

## Constructor & Destructor Documentation

 IdealMolalSoln ( )

Constructor.

Definition at line 28 of file IdealMolalSoln.cpp.

Referenced by IdealMolalSoln::duplMyselfAsThermoPhase().

 IdealMolalSoln ( const IdealMolalSoln & b )

Copy Constructor.

Definition at line 48 of file IdealMolalSoln.cpp.

 IdealMolalSoln ( const std::string & inputFile, const std::string & id = "" )

Constructor for phase initialization.

This constructor will initialize a phase, by reading the required information from an input file.

Parameters
 inputFile Name of the Input file that contains information about the phase id id of the phase within the input file

Definition at line 86 of file IdealMolalSoln.cpp.

References ThermoPhase::initThermoFile().

 IdealMolalSoln ( XML_Node & phaseRef, const std::string & id = "" )

Constructor for phase initialization.

This constructor will initialize a phase, by reading the required information from XML_Node tree.

Parameters
 phaseRef reference for an XML_Node tree that contains the information necessary to initialize the phase. id id of the phase within the input file

Definition at line 109 of file IdealMolalSoln.cpp.

References Cantera::findXMLPhase(), and Cantera::importPhase().

## Member Function Documentation

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

Duplication function.

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

Returns
It returns a ThermoPhase pointer.

Reimplemented from MolalityVPSSTP.

Definition at line 131 of file IdealMolalSoln.cpp.

References IdealMolalSoln::IdealMolalSoln().

 doublereal enthalpy_mole ( ) const
virtual

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 136 of file IdealMolalSoln.cpp.

 doublereal intEnergy_mole ( ) const
virtual

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 143 of file IdealMolalSoln.cpp.

 doublereal entropy_mole ( ) const
virtual

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 149 of file IdealMolalSoln.cpp.

 doublereal gibbs_mole ( ) const
virtual

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 155 of file IdealMolalSoln.cpp.

 doublereal cp_mole ( ) const
virtual

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 161 of file IdealMolalSoln.cpp.

 doublereal cv_mole ( ) const
virtual

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

NOT IMPLEMENTED.

Reimplemented from ThermoPhase.

Definition at line 167 of file IdealMolalSoln.cpp.

 void setPressure ( doublereal p )
virtual

Set the pressure at constant temperature.

Units: Pa. This method sets a constant within the object. The mass density is not a function of pressure.

Parameters
 p Input Pressure

Reimplemented from VPStandardStateTP.

Definition at line 176 of file IdealMolalSoln.cpp.

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

 void calcDensity ( )
protectedvirtual

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

The formula for this is

$\rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}}$

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

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

Reimplemented from VPStandardStateTP.

Definition at line 181 of file IdealMolalSoln.cpp.

Referenced by IdealMolalSoln::setState_TP().

 void setDensity ( const doublereal rho )
virtual

Overwritten setDensity() function is necessary because the density is not an independent variable.

This function will now throw an error condition

May have to adjust the strategy here to make the eos for these materials slightly compressible, in order to create a condition where the density is a function of the pressure.

This function will now throw an error condition.

Parameters
 rho Input Density

Reimplemented from Phase.

Definition at line 205 of file IdealMolalSoln.cpp.

References Phase::density().

 void setMolarDensity ( const doublereal rho )
virtual

Overwritten setMolarDensity() function is necessary because the density is not an independent variable.

This function will now throw an error condition.

Parameters
 rho Input Density

Reimplemented from Phase.

Definition at line 213 of file IdealMolalSoln.cpp.

References Phase::molarDensity().

 void setState_TP ( doublereal t, doublereal p )
virtual

Set the temperature (K) and pressure (Pa)

Set the temperature and pressure.

Parameters
 t Temperature (K) p Pressure (Pa)

Reimplemented from VPStandardStateTP.

Definition at line 221 of file IdealMolalSoln.cpp.

Referenced by IdealMolalSoln::setPressure().

 doublereal isothermalCompressibility ( ) const
virtual

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 195 of file IdealMolalSoln.cpp.

 doublereal thermalExpansionCoeff ( ) const
virtual

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 200 of file IdealMolalSoln.cpp.

 void getActivityConcentrations ( doublereal * c ) const
virtual

This method returns an array of generalized concentrations $$C_k$$ that are defined such that $$a_k = C_k / C^0_k,$$ where $$C^0_k$$ is a standard concentration defined below. These generalized concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions.

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

Reimplemented from MolalityVPSSTP.

Definition at line 233 of file IdealMolalSoln.cpp.

 doublereal standardConcentration ( size_t k = 0 ) const
virtual

The standard concentration $$C^0_k$$ used to normalize the generalized concentration.

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

Parameters
 k Species index

Reimplemented from MolalityVPSSTP.

Definition at line 250 of file IdealMolalSoln.cpp.

Referenced by IdealMolalSoln::getActivityConcentrations().

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

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

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

Parameters
 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.
Deprecated:
To be removed after Cantera 2.2.

Reimplemented from MolalityVPSSTP.

Definition at line 266 of file IdealMolalSoln.cpp.

References ThermoPhase::eosType(), Phase::nDim(), and Cantera::warn_deprecated().

 void getActivities ( doublereal * ac ) const
virtual

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

(note solvent is on molar scale)

Parameters
 ac Output activity coefficients. Length: m_kk.

Reimplemented from MolalityVPSSTP.

Definition at line 300 of file IdealMolalSoln.cpp.

Referenced by IdealMolalSoln::getActivityConcentrations().

 void getMolalityActivityCoefficients ( doublereal * acMolality ) const
virtual

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).

Parameters
 acMolality Output Molality-based activity coefficients. Length: m_kk.

Reimplemented from MolalityVPSSTP.

Definition at line 334 of file IdealMolalSoln.cpp.

 void getChemPotentials ( doublereal * mu ) const
virtual

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.

Parameters
 mu Output vector of species chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 359 of file IdealMolalSoln.cpp.

Referenced by IdealMolalSoln::gibbs_mole().

 void getPartialMolarEnthalpies ( doublereal * hbar ) const
virtual

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

Units (J/kmol) For this phase, the partial molar enthalpies are equal to the 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.

SpeciesThermo
Parameters
 hbar Output vector of partial molar enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 415 of file IdealMolalSoln.cpp.

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

Referenced by IdealMolalSoln::enthalpy_mole(), and IdealMolalSoln::intEnergy_mole().

 void getPartialMolarEntropies ( doublereal * sbar ) const
virtual

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.

SpeciesThermo
Parameters
 sbar Output vector of partial molar entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 424 of file IdealMolalSoln.cpp.

Referenced by IdealMolalSoln::entropy_mole().

 void getPartialMolarVolumes ( doublereal * vbar ) const
virtual

For this solution, the partial molar volumes are equal to the constant species molar volumes.

Units: m^3 kmol-1.

Parameters
 vbar Output vector of partial molar volumes.

Reimplemented from ThermoPhase.

Definition at line 461 of file IdealMolalSoln.cpp.

References VPStandardStateTP::getStandardVolumes().

Referenced by IdealMolalSoln::calcDensity().

 void getPartialMolarCp ( doublereal * cpbar ) const
virtual

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

Parameters
 cpbar Output vector of partial molar heat capacities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 466 of file IdealMolalSoln.cpp.

References Cantera::GasConstant, VPStandardStateTP::getCp_R(), and Phase::m_kk.

Referenced by IdealMolalSoln::cp_mole().

 virtual void setToEquilState ( const doublereal * lambda_RT )
inlinevirtual

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.

Not implemented.

Parameters
 lambda_RT vector of Nondimensional element potentials.

Reimplemented from MolalityVPSSTP.

Definition at line 545 of file IdealMolalSoln.h.

 void initThermo ( )
virtual

Initialization routine for an IdealMolalSoln phase.

This internal routine is responsible for setting up the internal storage. This is reimplemented from the ThermoPhase class.

Reimplemented from MolalityVPSSTP.

Definition at line 483 of file IdealMolalSoln.cpp.

References IdealMolalSoln::initLengths(), and MolalityVPSSTP::initThermo().

Referenced by IdealMolalSoln::initThermoXML().

 void initThermoXML ( XML_Node & phaseNode, const std::string & id = "" )
virtual

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

This routine is called from importPhase() to finish up the initialization of the thermo object. It reads in the species molar volumes.

Parameters
 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 VPStandardStateTP.

Definition at line 489 of file IdealMolalSoln.cpp.

 double speciesMolarVolume ( int k ) const

Report the molar volume of species k.

units - $$m^3 kmol^{-1}$$

Parameters
 k Species index.
 void getSpeciesMolarVolumes ( double * smv ) const

Fill in a return vector containing the species molar volumes units - $$m^3 kmol^{-1}$$

Parameters
 smv Output vector of species molar volumes.
 void s_updateIMS_lnMolalityActCoeff ( ) const
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 661 of file IdealMolalSoln.cpp.

 void initLengths ( )
private

This internal function adjusts the lengths of arrays.

This function is not virtual nor is it inherited

Definition at line 771 of file IdealMolalSoln.cpp.

Referenced by IdealMolalSoln::initThermo().

 void calcIMSCutoffParams_ ( )
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 783 of file IdealMolalSoln.cpp.

Referenced by IdealMolalSoln::initThermoXML().

## Member Data Documentation

 vector_fp m_speciesMolarVolume
protected

Species molar volume $$m^3 kmol^{-1}$$.

Definition at line 604 of file IdealMolalSoln.h.

 int m_formGC
protected

The standard concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the XML file.

 m_formGC ActivityConc StandardConc 0 $${m_k}/ { m^{\Delta}}$$ $$1.0$$ 1 $$m_k / (m^{\Delta} V_k)$$ $$1.0 / V_k$$ 2 $$m_k / (m^{\Delta} V^0_0)$$ $$1.0 / V^0_0$$

Definition at line 618 of file IdealMolalSoln.h.

 int IMS_typeCutoff_

Cutoff type.

Definition at line 622 of file IdealMolalSoln.h.

 vector_fp m_pp
mutableprivate

Temporary array used in equilibrium calculations.

Definition at line 628 of file IdealMolalSoln.h.

 vector_fp m_tmpV
mutableprivate

vector of size m_kk, used as a temporary holding area.

Definition at line 633 of file IdealMolalSoln.h.

 vector_fp IMS_lnActCoeffMolal_
mutableprivate

Logarithm of the molal activity coefficients.

Normally these are all one. However, stability schemes will change that

Definition at line 639 of file IdealMolalSoln.h.

 doublereal IMS_X_o_cutoff_

value of the solute mole fraction that centers the cutoff polynomials for the cutoff =1 process;

Definition at line 643 of file IdealMolalSoln.h.

 doublereal IMS_gamma_o_min_

gamma_o value for the cutoff process at the zero solvent point

Definition at line 646 of file IdealMolalSoln.h.

 doublereal IMS_gamma_k_min_

gamma_k minimum for the cutoff process at the zero solvent point

Definition at line 649 of file IdealMolalSoln.h.

 doublereal 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 656 of file IdealMolalSoln.h.

 doublereal 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 663 of file IdealMolalSoln.h.

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