Cantera  2.1.2
IdealGasPhase Class Reference

Class IdealGasPhase represents low-density gases that obey the ideal gas equation of state. More...

#include <IdealGasPhase.h>

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

IdealGasPhase ()
Default empty Constructor. More...

IdealGasPhase (const std::string &inputFile, const std::string &id="")
Construct and initialize an IdealGasPhase ThermoPhase object directly from an ASCII input file. More...

IdealGasPhase (XML_Node &phaseRef, const std::string &id="")
Construct and initialize an IdealGasPhase ThermoPhase object directly from an XML database. More...

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

IdealGasPhaseoperator= (const IdealGasPhase &right)
Assignment operator. More...

ThermoPhaseduplMyselfAsThermoPhase () const
Duplicator from the ThermoPhase parent class. More...

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

virtual void initThermo ()
Initialize the ThermoPhase object after all species have been set up. More...

virtual void setToEquilState (const doublereal *lambda_RT)
Method used by the ChemEquil equilibrium solver. More...

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

virtual doublereal intEnergy_mole () const
Molar internal energy. More...

virtual doublereal entropy_mole () const
Molar entropy. More...

virtual doublereal gibbs_mole () const
Molar Gibbs free Energy for an ideal gas. More...

virtual doublereal cp_mole () const
Molar heat capacity at constant pressure. More...

virtual doublereal cv_mole () const
Molar heat capacity at constant volume. More...

virtual doublereal cv_tr (doublereal) const

virtual doublereal cv_trans () const

virtual doublereal cv_rot (double atomicity) const

virtual doublereal cv_vib (int k, doublereal T) const

Mechanical Equation of State
virtual doublereal pressure () const
Pressure. More...

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

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

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

Chemical Potentials and Activities

The activity $$a_k$$ of a species in solution is related to the chemical potential by

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

The quantity $$\mu_k^0(T,P)$$ is the standard state chemical potential at unit activity.

It may depend on the pressure and the temperature. However, it may not depend on the mole fractions of the species in the solution.

The activities are related to the generalized concentrations, $$\tilde C_k$$, and standard concentrations, $$C^0_k$$, by the following formula:

$a_k = \frac{\tilde C_k}{C^0_k}$

The generalized concentrations are used in the kinetics classes to describe the rates of progress of reactions involving the species. Their formulation depends upon the specification of the rate constants for reaction, especially the units used in specifying the rate constants. The bridge between the thermodynamic equilibrium expressions that use a_k and the kinetics expressions which use the generalized concentrations is provided by the multiplicative factor of the standard concentrations.

virtual void getActivityConcentrations (doublereal *c) const
This method returns the array of generalized concentrations. More...

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

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

virtual void getActivityCoefficients (doublereal *ac) const
Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration. More...

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

virtual void getPartialMolarEntropies (doublereal *sbar) const
Get the species partial molar entropies. Units: J/kmol/K. More...

virtual void getPartialMolarIntEnergies (doublereal *ubar) const
Get the species partial molar enthalpies. Units: J/kmol. More...

virtual void getPartialMolarCp (doublereal *cpbar) const
Get the partial molar heat capacities Units: J/kmol/K. More...

virtual void getPartialMolarVolumes (doublereal *vbar) const
Get the species partial molar volumes. Units: m^3/kmol. More...

Properties of the Standard State of the Species in the Solution
virtual void getStandardChemPotentials (doublereal *mu) const
Get the array of chemical potentials at unit activity for the species standard states at the current T and P of the solution. More...

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

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

virtual void getIntEnergy_RT (doublereal *urt) const
Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution. More...

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

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

Thermodynamic Values for the Species Reference States
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...

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
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...

virtual void getEntropy_R_ref (doublereal *er) const
Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species. 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 getCp_R_ref (doublereal *cprt) const
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...

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

NonVirtual Internal methods to Return References to Reference State Thermo
const vector_fpenthalpy_RT_ref () const
Returns a reference to the dimensionless reference state enthalpy vector. More...

const vector_fpgibbs_RT_ref () const
Returns a reference to the dimensionless reference state Gibbs free energy vector. More...

const vector_fpentropy_R_ref () const
Returns a reference to the dimensionless reference state Entropy vector. More...

const vector_fpcp_R_ref () const
Returns a reference to the dimensionless reference state Heat Capacity vector. 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 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 void modifyOneHf298SS (const int k, const doublereal Hf298New)
Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) 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...

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 int activityConvention () const
This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions. 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 getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const
Returns the units of the standard and generalized concentrations. More...

virtual void getActivities (doublereal *a) const
Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. 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...

virtual void getChemPotentials_RT (doublereal *mu) const
Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies. More...

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

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

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 setStateFromXML (const XML_Node &state)
Set the initial state of the phase to the conditions specified in the state XML element. 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_diag (doublereal *dlnActCoeffdlnN_diag) const
Get the array of log species mole number derivatives of the log activity coefficients. 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 void getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN)

virtual std::string report (bool show_thermo=true) const
returns a summary of the state of the phase as a string More...

virtual void reportCSV (std::ofstream &csvFile) const
returns a summary of the state of the phase to a comma separated file. 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, 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, 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_TP (doublereal t, doublereal p)
Set the temperature (K) and pressure (Pa) 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...

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 ()
Returns a reference to the XML_Node stored for the 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...

virtual void freezeSpecies ()
Call when finished adding species. More...

bool speciesFrozen ()
True if freezeSpecies has been called. 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 (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 (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, 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, 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...

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...

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...

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...

virtual void setDensity (const doublereal density_)
Set the internally stored density (kg/m^3) of the phase Note the density of a phase is an independent variable. More...

virtual void setMolarDensity (const doublereal molarDensity)
Set the internally stored molar density (kmol/m^3) of the phase. More...

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

doublereal mean_X (const doublereal *const 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...

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

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...

## Protected Attributes

doublereal m_p0
Reference state pressure. More...

doublereal m_tlast
last value of the temperature processed by reference state More...

doublereal m_logc0
Temporary storage for log of p/RT. More...

vector_fp m_h0_RT
Temporary storage for dimensionless reference state enthalpies. More...

vector_fp m_cp0_R
Temporary storage for dimensionless reference state heat capacities. More...

vector_fp m_g0_RT
Temporary storage for dimensionless reference state gibbs energies. More...

vector_fp m_s0_R
Temporary storage for dimensionless reference state entropies. More...

vector_fp m_expg0_RT

vector_fp m_pp
Temporary array containing internally calculated partial pressures. 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...

Protected Attributes inherited from Phase
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...

## Private Member Functions

void _updateThermo () const
Update the species reference state thermodynamic functions. More...

Protected Member Functions inherited from ThermoPhase
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...

Protected Member Functions inherited from Phase
void init (const vector_fp &mw)

void setMolecularWeight (const int k, const double mw)
Set the molecular weight of a single species to a given value. More...

## Detailed Description

Class IdealGasPhase represents low-density gases that obey the ideal gas equation of state.

IdealGasPhase derives from class ThermoPhase, and overloads the virtual methods defined there with ones that use expressions appropriate for ideal gas mixtures.

The independent unknowns are density, mass fraction, and temperature. the setPressure() function will calculate the density consistent with the current mass fraction vector and temperature and the desired pressure, and then set the density.

## Specification of Species Standard State Properties

It is assumed that the reference state thermodynamics may be obtained by a pointer to a populated species thermodynamic property manager class in the base class, ThermoPhase::m_spthermo (see the base class SpeciesThermo for a description of the specification of reference state species thermodynamics functions). The reference state, where the pressure is fixed at a single pressure, is a key species property calculation for the Ideal Gas Equation of state.

This class is optimized for speed of execution. All calls to thermodynamic functions first call internal routines (aka enthalpy_RT_ref()) which return references the reference state thermodynamics functions. Within these internal reference state functions, the function _updateThermo() is called, that first checks to see whether the temperature has changed. If it has, it updates the internal reference state thermo functions by calling the SpeciesThermo object.

Functions for the calculation of standard state properties for species at arbitrary pressure are provided in IdealGasPhase. However, they are all derived from their reference state counterparts.

The standard state enthalpy is independent of pressure:

$h^o_k(T,P) = h^{ref}_k(T)$

The standard state constant-pressure heat capacity is independent of pressure:

$Cp^o_k(T,P) = Cp^{ref}_k(T)$

The standard state entropy depends in the following fashion on pressure:

$S^o_k(T,P) = S^{ref}_k(T) - R \ln(\frac{P}{P_{ref}})$

The standard state gibbs free energy is obtained from the enthalpy and entropy functions:

$\mu^o_k(T,P) = h^o_k(T,P) - S^o_k(T,P) T$

$\mu^o_k(T,P) = \mu^{ref}_k(T) + R T \ln( \frac{P}{P_{ref}})$

where

$\mu^{ref}_k(T) = h^{ref}_k(T) - T S^{ref}_k(T)$

The standard state internal energy is obtained from the enthalpy function also

$u^o_k(T,P) = h^o_k(T) - R T$

The molar volume of a species is given by the ideal gas law

$V^o_k(T,P) = \frac{R T}{P}$

where R is the molar gas constant. For a complete list of physical constants used within Cantera, see Physical Constants .

## Specification of Solution Thermodynamic Properties

The activity of a species defined in the phase is given by the ideal gas law:

$a_k = X_k$

where $$X_k$$ is the mole fraction of species k. The chemical potential for species k is equal to

$\mu_k(T,P) = \mu^o_k(T, P) + R T \log(X_k)$

In terms of the reference state, the above can be rewritten

$\mu_k(T,P) = \mu^{ref}_k(T, P) + R T \log(\frac{P X_k}{P_{ref}})$

The partial molar entropy for species k is given by the following relation,

$\tilde{s}_k(T,P) = s^o_k(T,P) - R \log(X_k) = s^{ref}_k(T) - R \log(\frac{P X_k}{P_{ref}})$

The partial molar enthalpy for species k is

$\tilde{h}_k(T,P) = h^o_k(T,P) = h^{ref}_k(T)$

The partial molar Internal Energy for species k is

$\tilde{u}_k(T,P) = u^o_k(T,P) = u^{ref}_k(T)$

The partial molar Heat Capacity for species k is

$\tilde{Cp}_k(T,P) = Cp^o_k(T,P) = Cp^{ref}_k(T)$

## Application within Kinetics Managers

$$C^a_k$$ are defined such that $$a_k = C^a_k / C^s_k,$$ where $$C^s_k$$ 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. The activity concentration, $$C^a_k$$,is given by the following expression.

$C^a_k = C^s_k X_k = \frac{P}{R T} X_k$

The standard concentration for species k is independent of k and equal to

$C^s_k = C^s = \frac{P}{R T}$

For example, a bulk-phase binary gas reaction between species j and k, producing a new gas species l would have the following equation for its rate of progress variable, $$R^1$$, which has units of kmol m-3 s-1.

$R^1 = k^1 C_j^a C_k^a = k^1 (C^s a_j) (C^s a_k)$

where

$C_j^a = C^s a_j \quad \mbox{and} \quad C_k^a = C^s a_k$

$$C_j^a$$ is the activity concentration of species j, and $$C_k^a$$ is the activity concentration of species k. $$C^s$$ is the standard concentration. $$a_j$$ is the activity of species j which is equal to the mole fraction of j.

The reverse rate constant can then be obtained from the law of microscopic reversibility and the equilibrium expression for the system.

$\frac{a_j a_k}{ a_l} = K_a^{o,1} = \exp(\frac{\mu^o_l - \mu^o_j - \mu^o_k}{R T} )$

$$K_a^{o,1}$$ is the dimensionless form of the equilibrium constant, associated with the pressure dependent standard states $$\mu^o_l(T,P)$$ and their associated activities, $$a_l$$, repeated here:

$\mu_l(T,P) = \mu^o_l(T, P) + R T \log(a_l)$

We can switch over to expressing the equilibrium constant in terms of the reference state chemical potentials

$K_a^{o,1} = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{P}$

The concentration equilibrium constant, $$K_c$$, may be obtained by changing over to activity concentrations. When this is done:

$\frac{C^a_j C^a_k}{ C^a_l} = C^o K_a^{o,1} = K_c^1 = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{RT}$

Kinetics managers will calculate the concentration equilibrium constant, $$K_c$$, using the second and third part of the above expression as a definition for the concentration equilibrium constant.

For completeness, the pressure equilibrium constant may be obtained as well

$\frac{P_j P_k}{ P_l P_{ref}} = K_p^1 = \exp\left(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} \right)$

$$K_p$$ is the simplest form of the equilibrium constant for ideal gases. However, it isn't necessarily the simplest form of the equilibrium constant for other types of phases; $$K_c$$ is used instead because it is completely general.

The reverse rate of progress may be written down as

$R^{-1} = k^{-1} C_l^a = k^{-1} (C^o a_l)$

where we can use the concept of microscopic reversibility to write the reverse rate constant in terms of the forward rate constant and the concentration equilibrium constant, $$K_c$$.

$k^{-1} = k^1 K^1_c$

$$k^{-1}$$ has units of s-1.

## Instantiation of the Class

The constructor for this phase is located in the default ThermoFactory for Cantera. A new IdealGasPhase may be created by the following code snippet:

XML_Node *xc = get_XML_File("silane.xml");
XML_Node * const xs = xc->findNameID("phase", "silane");
ThermoPhase *silane_tp = newPhase(*xs);
IdealGasPhase *silaneGas = dynamic_cast <IdealGasPhase *>(silane_tp);

or by the following constructor:

XML_Node *xc = get_XML_File("silane.xml");
XML_Node * const xs = xc->findNameID("phase", "silane");
IdealGasPhase *silaneGas = new IdealGasPhase(*xs);

## XML Example

An example of an XML Element named phase setting up a IdealGasPhase object named silane is given below.

<!-- phase silane -->
<phase dim="3" id="silane">
<elementArray datasrc="elements.xml"> Si H He </elementArray>
<speciesArray datasrc="#species_data">
H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6
H2SISIH2 SI3H8 SI2 SI3
</speciesArray>
<reactionArray datasrc="#reaction_data"/>
<thermo model="IdealGas"/>
<transport model="None"/>
</phase>

The model attribute "IdealGas" of the thermo XML element identifies the phase as being of the type handled by the IdealGasPhase object.

Definition at line 305 of file IdealGasPhase.h.

## Constructor & Destructor Documentation

 IdealGasPhase ( )

Default empty Constructor.

Definition at line 18 of file IdealGasPhase.cpp.

Referenced by IdealGasPhase::duplMyselfAsThermoPhase().

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

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

Parameters
 inputFile Name of the input file containing the phase XML data to set up the object id ID of the phase in the input file. Defaults to the empty string.

Definition at line 25 of file IdealGasPhase.cpp.

References ThermoPhase::initThermoFile().

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

Construct and initialize an IdealGasPhase ThermoPhase object directly from an XML database.

Parameters
 phaseRef XML phase node containing the description of the phase id id attribute containing the name of the phase. (default is the empty string)

Definition at line 33 of file IdealGasPhase.cpp.

References ThermoPhase::initThermoXML().

 IdealGasPhase ( const IdealGasPhase & right )

Copy Constructor.

Copy constructor for the object. Constructed object will be a clone of this object, but will also own all of its data. This is a wrapper around the assignment operator

Parameters
 right Object to be copied.

Definition at line 41 of file IdealGasPhase.cpp.

## Member Function Documentation

 IdealGasPhase & operator= ( const IdealGasPhase & right )

Assignment operator.

Assignment operator for the object. Constructed object will be a clone of this object, but will also own all of its data.

Parameters
 right Object to be copied.

Definition at line 53 of file IdealGasPhase.cpp.

 ThermoPhase * duplMyselfAsThermoPhase ( ) const
virtual

Duplicator from the ThermoPhase parent class.

Given a pointer to a ThermoPhase object, this function will duplicate the ThermoPhase object and all underlying structures. This is basically a wrapper around the inherited copy constructor.

Returns
returns a pointer to a ThermoPhase object, containing a copy of the current object

Reimplemented from ThermoPhase.

Definition at line 70 of file IdealGasPhase.cpp.

References IdealGasPhase::IdealGasPhase().

 virtual int eosType ( ) const
inlinevirtual

Equation of state flag.

Returns the value cIdealGas, defined in mix_defs.h.

Reimplemented from ThermoPhase.

Definition at line 366 of file IdealGasPhase.h.

References Cantera::cIdealGas.

 virtual doublereal enthalpy_mole ( ) const
inlinevirtual

Return the Molar enthalpy. Units: J/kmol.

For an ideal gas mixture,

$\hat h(T) = \sum_k X_k \hat h^0_k(T),$

and is a function only of temperature. The standard-state pure-species enthalpies $$\hat h^0_k(T)$$ are computed by the species thermodynamic property manager.

SpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 386 of file IdealGasPhase.h.

Referenced by IdealGasPhase::gibbs_mole().

 doublereal intEnergy_mole ( ) const
virtual

Molar internal energy.

J/kmol. For an ideal gas mixture,

$\hat u(T) = \sum_k X_k \hat h^0_k(T) - \hat R T,$

and is a function only of temperature. The reference-state pure-species enthalpies $$\hat h^0_k(T)$$ are computed by the species thermodynamic property manager.

SpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 77 of file IdealGasPhase.cpp.

 doublereal entropy_mole ( ) const
virtual

Molar entropy.

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

$\hat s(T, P) = \sum_k X_k \hat s^0_k(T) - \hat R \log (P/P^0).$

The reference-state pure-species entropies $$\hat s^0_k(T)$$ are computed by the species thermodynamic property manager.

SpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 82 of file IdealGasPhase.cpp.

Referenced by IdealGasPhase::gibbs_mole().

 doublereal gibbs_mole ( ) const
virtual

Molar Gibbs free Energy for an ideal gas.

Units = J/kmol.

Reimplemented from ThermoPhase.

Definition at line 87 of file IdealGasPhase.cpp.

 doublereal cp_mole ( ) const
virtual

Molar heat capacity at constant pressure.

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

$\hat c_p(t) = \sum_k \hat c^0_{p,k}(T).$

The reference-state pure-species heat capacities $$\hat c^0_{p,k}(T)$$ are computed by the species thermodynamic property manager.

SpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 92 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_R_ref(), Cantera::GasConstant, and Phase::mean_X().

Referenced by IdealGasPhase::cv_mole().

 doublereal cv_mole ( ) const
virtual

Molar heat capacity at constant volume.

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

$\hat c_v = \hat c_p - \hat R.$

Reimplemented from ThermoPhase.

Definition at line 97 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_mole(), and Cantera::GasConstant.

 doublereal cv_tr ( doublereal atomicity ) const
virtual
Returns
species translational/rotational specific heat at constant volume. Inferred from the species gas constant and number of translational/rotational degrees of freedom. The translational/rotational modes are assumed to be fully populated, and are given by

$C^{tr}_{v,s} \equiv \frac{\partial e^{tr}_s}{\partial T} = \frac{5}{2} R_s$

for diatomic molecules and

$C^{tr}_{v,s} \equiv \frac{\partial e^{tr}_s}{\partial T} = \frac{3}{2} R_s$

for atoms.

Definition at line 102 of file IdealGasPhase.cpp.

Referenced by IdealGasPhase::cv_rot().

 doublereal cv_trans ( ) const
virtual
Returns
species translational specific heat at constant volume. Since the translational modes are assumed to be fully populated this is simply

$C^{trans}_{v,s} \equiv \frac{\partial e^{trans}_s}{\partial T} = \frac{3}{2} R_s$

Definition at line 122 of file IdealGasPhase.cpp.

References Cantera::GasConstant.

Referenced by IdealGasPhase::cv_rot().

 doublereal cv_rot ( double atomicity ) const
virtual
Returns
species rotational specific heat at constant volume. By convention, we lump the translational/rotational components

$C^{tr}_{v,s} \equiv C^{trans}_{v,s} + C^{rot}_{v,s}$

so then

$C^{rot}_{v,s} \equiv C^{tr}_{v,s} - C^{trans}_{v,s}$

Definition at line 127 of file IdealGasPhase.cpp.

References IdealGasPhase::cv_tr(), and IdealGasPhase::cv_trans().

 doublereal cv_vib ( int k, doublereal T ) const
virtual
Returns
species vibrational specific heat at constant volume,

$C^{vib}_{v,s} = \frac{\partial e^{vib}_{v,s} }{\partial T}$

where the species vibration energy $$e^{vib}_{v,s}$$ is
• atom: 0
• Diatomic:

$\frac{R_s \theta_{v,s}}{e^{\theta_{v,s}/T}-1}$

• General Molecule:

$\sum_i \frac{R_s \theta_{v,s,i}}{e^{\theta_{v,s,i}/T}-1}$

Reimplemented from ThermoPhase.

Definition at line 132 of file IdealGasPhase.cpp.

 virtual doublereal pressure ( ) const
inlinevirtual

Pressure.

Units: Pa. For an ideal gas mixture,

$P = n \hat R T.$

Reimplemented from ThermoPhase.

Definition at line 510 of file IdealGasPhase.h.

References Cantera::GasConstant, Phase::molarDensity(), and Phase::temperature().

 virtual void setPressure ( doublereal p )
inlinevirtual

Set the pressure at constant temperature and composition.

Units: Pa. This method is implemented by setting the mass density to

$\rho = \frac{P \overline W}{\hat R T }.$

Parameters
 p Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 524 of file IdealGasPhase.h.

Referenced by StFlow::setGas(), and StFlow::setGasAtMidpoint().

 virtual doublereal isothermalCompressibility ( ) const
inlinevirtual

Returns the isothermal compressibility. Units: 1/Pa.

The isothermal compressibility is defined as

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

For ideal gases it's equal to the inverse of the pressure

Reimplemented from ThermoPhase.

Definition at line 536 of file IdealGasPhase.h.

References IdealGasPhase::pressure().

 virtual doublereal thermalExpansionCoeff ( ) const
inlinevirtual

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

The thermal expansion coefficient is defined as

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

For ideal gases, it's equal to the inverse of the temperature.

Reimplemented from ThermoPhase.

Definition at line 548 of file IdealGasPhase.h.

References Phase::temperature().

 virtual void getActivityConcentrations ( doublereal * c ) const
inlinevirtual

This method returns the array of generalized concentrations.

For an ideal gas mixture, these are simply the actual concentrations.

Parameters
 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 596 of file IdealGasPhase.h.

References Phase::getConcentrations().

 doublereal standardConcentration ( size_t k = 0 ) const
virtual

Returns the standard concentration $$C^0_k$$, which is used to normalize the generalized concentration.

This is defined as the concentration by which the generalized concentration is normalized to produce the activity. In many cases, this quantity will be the same for all species in a phase. Since the activity for an ideal gas mixture is simply the mole fraction, for an ideal gas $$C^0_k = P/\hat R T$$.

Parameters
 k Optional parameter indicating the species. The default is to assume this refers to species 0.
Returns
Returns the standard Concentration in units of m3 kmol-1.

Reimplemented from ThermoPhase.

Definition at line 157 of file IdealGasPhase.cpp.

References Cantera::GasConstant, IdealGasPhase::pressure(), and Phase::temperature().

 doublereal logStandardConc ( size_t k = 0 ) const
virtual

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

Parameters
 k index of the species. (defaults to zero)

Reimplemented from ThermoPhase.

Definition at line 163 of file IdealGasPhase.cpp.

 void getActivityCoefficients ( doublereal * ac ) const
virtual

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

For ideal gases, the activity coefficients are all equal to one.

Parameters
 ac Output vector of activity coefficients. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 170 of file IdealGasPhase.cpp.

References Phase::m_kk.

 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 at the current temperature, pressure and mole fraction of the solution.

Parameters
 mu Output vector of species chemical potentials. Length: m_kk. Units: J/kmol

Reimplemented from ThermoPhase.

Definition at line 190 of file IdealGasPhase.cpp.

 void getPartialMolarEnthalpies ( doublereal * hbar ) const
virtual

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

Parameters
 hbar Output vector of species partial molar enthalpies. Length: m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 203 of file IdealGasPhase.cpp.

 void getPartialMolarEntropies ( doublereal * sbar ) const
virtual

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

Parameters
 sbar Output vector of species partial molar entropies. Length = m_kk. units are J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 210 of file IdealGasPhase.cpp.

 void getPartialMolarIntEnergies ( doublereal * ubar ) const
virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 222 of file IdealGasPhase.cpp.

 void getPartialMolarCp ( doublereal * cpbar ) const
virtual

Get the partial molar heat capacities Units: J/kmol/K.

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

Reimplemented from ThermoPhase.

Definition at line 231 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_R_ref(), Cantera::GasConstant, and Cantera::scale().

 void getPartialMolarVolumes ( doublereal * vbar ) const
virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 237 of file IdealGasPhase.cpp.

References Phase::m_kk, and Phase::molarDensity().

 void getStandardChemPotentials ( doublereal * mu ) const
virtual

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

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

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

Reimplemented from ThermoPhase.

Definition at line 177 of file IdealGasPhase.cpp.

Referenced by IdealGasPhase::getChemPotentials().

 void getEnthalpy_RT ( doublereal * hrt ) const
virtual

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

Parameters
 hrt Output vector of nondimensional standard state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 247 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref().

 void getEntropy_R ( doublereal * sr ) const
virtual

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

Parameters
 sr Output vector of nondimensional standard state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 253 of file IdealGasPhase.cpp.

 void getGibbs_RT ( doublereal * grt ) const
virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 263 of file IdealGasPhase.cpp.

 void getPureGibbs ( doublereal * gpure ) const
virtual

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

Units are Joules/kmol

Parameters
 gpure Output vector of standard state gibbs free energies Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 273 of file IdealGasPhase.cpp.

 void getIntEnergy_RT ( doublereal * urt ) const
virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 284 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref(), and Phase::m_kk.

 void getCp_R ( doublereal * cpr ) const
virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 292 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_R_ref().

 void getStandardVolumes ( doublereal * vol ) const
virtual

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

units = m^3 / kmol

Parameters
 vol Output vector containing the standard state volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 298 of file IdealGasPhase.cpp.

References Phase::m_kk, and Phase::molarDensity().

 void getEnthalpy_RT_ref ( doublereal * hrt ) const
virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 308 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref().

 void getGibbs_RT_ref ( doublereal * grt ) const
virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 314 of file IdealGasPhase.cpp.

References IdealGasPhase::gibbs_RT_ref().

 void getGibbs_ref ( doublereal * g ) const
virtual

Returns the vector of the gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species.

units = J/kmol

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

Reimplemented from ThermoPhase.

Definition at line 320 of file IdealGasPhase.cpp.

References ThermoPhase::_RT(), IdealGasPhase::gibbs_RT_ref(), and Cantera::scale().

 void getEntropy_R_ref ( doublereal * er ) const
virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 326 of file IdealGasPhase.cpp.

References IdealGasPhase::entropy_R_ref().

 void getIntEnergy_RT_ref ( doublereal * urt ) const
virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 332 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref(), and Phase::m_kk.

 void getCp_R_ref ( doublereal * cprt ) const
virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 340 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_R_ref().

 void getStandardVolumes_ref ( doublereal * vol ) const
virtual

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

units = m^3 / kmol

Parameters
 vol Output vector containing the standard state volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 346 of file IdealGasPhase.cpp.

References ThermoPhase::_RT(), Phase::m_kk, and IdealGasPhase::m_p0.

 const vector_fp& enthalpy_RT_ref ( ) const
inline

Returns a reference to the dimensionless reference state enthalpy vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 847 of file IdealGasPhase.h.

References IdealGasPhase::_updateThermo(), and IdealGasPhase::m_h0_RT.

 const vector_fp& gibbs_RT_ref ( ) const
inline

Returns a reference to the dimensionless reference state Gibbs free energy vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 857 of file IdealGasPhase.h.

References IdealGasPhase::_updateThermo(), and IdealGasPhase::m_g0_RT.

 const vector_fp& entropy_R_ref ( ) const
inline

Returns a reference to the dimensionless reference state Entropy vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 867 of file IdealGasPhase.h.

References IdealGasPhase::_updateThermo(), and IdealGasPhase::m_s0_R.

 const vector_fp& cp_R_ref ( ) const
inline

Returns a reference to the dimensionless reference state Heat Capacity vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 877 of file IdealGasPhase.h.

References IdealGasPhase::_updateThermo(), and IdealGasPhase::m_cp0_R.

 void initThermo ( )
virtual

Initialize the ThermoPhase object after all species have been set up.

Initialize.

This method performs any initialization required after all species have been added. For example, it is used to resize internal work arrays that must have an entry for each species. This method is called from ThermoPhase::initThermoXML(), which is called from importPhase(), just prior to returning from the function, importPhase().

importCTML.cpp

Reimplemented from ThermoPhase.

Definition at line 354 of file IdealGasPhase.cpp.

 void setToEquilState ( const doublereal * lambda_RT )
virtual

Method used by the ChemEquil equilibrium solver.

Set mixture to an equilibrium state consistent with specified element potentials and temperature. It sets the state such that the chemical potentials satisfy

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

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

Parameters
 lambda_RT vector of non-dimensional element potentials $\lambda_m/RT$ .

Reimplemented from ThermoPhase.

Definition at line 365 of file IdealGasPhase.cpp.

 void _updateThermo ( ) const
private

Update the species reference state thermodynamic functions.

This method is called each time a thermodynamic property is requested, to check whether the internal species properties within the object need to be updated. Currently, this updates the species thermo polynomial values for the current value of the temperature. A check is made to see if the temperature has changed since the last evaluation. This object does not contain any persistent data that depends on the concentration, that needs to be updated. The state object modifies its concentration dependent information at the time the setMoleFractions() (or equivalent) call is made.

Definition at line 396 of file IdealGasPhase.cpp.

## Member Data Documentation

 doublereal m_p0
protected

Reference state pressure.

Value of the reference state pressure in Pascals. All species must have the same reference state pressure.

Definition at line 924 of file IdealGasPhase.h.

 doublereal m_tlast
mutableprotected

last value of the temperature processed by reference state

Definition at line 927 of file IdealGasPhase.h.

Referenced by IdealGasPhase::_updateThermo(), and IdealGasPhase::operator=().

 doublereal m_logc0
mutableprotected

Temporary storage for log of p/RT.

Definition at line 930 of file IdealGasPhase.h.

Referenced by IdealGasPhase::_updateThermo(), and IdealGasPhase::operator=().

 vector_fp m_h0_RT
mutableprotected

Temporary storage for dimensionless reference state enthalpies.

Definition at line 933 of file IdealGasPhase.h.

 vector_fp m_cp0_R
mutableprotected

Temporary storage for dimensionless reference state heat capacities.

Definition at line 936 of file IdealGasPhase.h.

 vector_fp m_g0_RT
mutableprotected

Temporary storage for dimensionless reference state gibbs energies.

Definition at line 939 of file IdealGasPhase.h.

 vector_fp m_s0_R
mutableprotected

Temporary storage for dimensionless reference state entropies.

Definition at line 942 of file IdealGasPhase.h.

 vector_fp m_pp
mutableprotected

Temporary array containing internally calculated partial pressures.

Definition at line 947 of file IdealGasPhase.h.

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