11 #ifndef CT_THERMOPHASE_H 12 #define CT_THERMOPHASE_H 108 virtual std::string
type()
const {
109 return "ThermoPhase";
748 doublereal
RT()
const {
784 virtual void setState_TPX(doublereal t, doublereal p,
const doublereal* x);
809 virtual void setState_TPX(doublereal t, doublereal p,
const std::string& x);
822 virtual void setState_TPY(doublereal t, doublereal p,
const doublereal* y);
849 virtual void setState_TPY(doublereal t, doublereal p,
const std::string& y);
858 virtual void setState_TP(doublereal t, doublereal p);
869 virtual void setState_PX(doublereal p, doublereal* x);
881 virtual void setState_PY(doublereal p, doublereal* y);
892 virtual void setState_HP(
double h,
double p,
double tol=1e-9);
906 virtual void setState_UV(
double u,
double v,
double tol=1e-9);
919 virtual void setState_SP(
double s,
double p,
double tol=1e-9);
932 virtual void setState_SV(
double s,
double v,
double tol=1e-9);
1074 virtual void setState_RPX(doublereal rho, doublereal p,
const doublereal* x);
1101 virtual void setState_RPX(doublereal rho, doublereal p,
const std::string& x);
1114 virtual void setState_RPY(doublereal rho, doublereal p,
const doublereal* y);
1141 virtual void setState_RPY(doublereal rho, doublereal p,
const std::string& y);
1156 doublereal tol=1e-9,
bool doUV =
false);
1167 void setState_SPorSV(
double s,
double p,
double tol=1e-9,
bool doSV =
false);
1211 void equilibrate(
const std::string& XY,
const std::string& solver=
"auto",
1212 double rtol=1e-9,
int max_steps=50000,
int max_iter=100,
1213 int estimate_equil=0,
int log_level=0);
1353 virtual bool addSpecies(shared_ptr<Species> spec);
1355 virtual void modifySpecies(
size_t k, shared_ptr<Species> spec);
1371 const std::vector<const XML_Node*> &
speciesData()
const;
1394 const std::string&
id);
1501 doublereal* dlnActCoeffds)
const {
1568 virtual void getdlnActCoeffdlnN_numderiv(
const size_t ld, doublereal*
const dlnActCoeffdlnN);
1581 virtual std::string
report(
bool show_thermo=
true,
1582 doublereal threshold=-1e-14)
const;
1591 virtual void reportCSV(std::ofstream& csvFile)
const;
1599 std::vector<vector_fp>& data)
const;
Header for a general species thermodynamic property manager for a phase (see MultiSpeciesThermo).
std::map< std::string, doublereal > compositionMap
Map connecting a string name with a double.
virtual void getLnActivityCoefficients(doublereal *lnac) const
Get the array of non-dimensional molar-based ln activity coefficients at the current solution tempera...
ThermoPhase()
Constructor.
virtual void getEnthalpy_RT_ref(doublereal *hrt) const
Returns the vector of nondimensional enthalpies of the reference state at the current temperature of ...
virtual void setState_SV(double s, double v, double tol=1e-9)
Set the specific entropy (J/kg/K) and specific volume (m^3/kg).
virtual doublereal maxTemp(size_t k=npos) const
Maximum temperature.
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...
doublereal molarVolume() const
Molar volume (m^3/kmol).
virtual bool addSpecies(shared_ptr< Species > spec)
virtual void setState_RPX(doublereal rho, doublereal p, const doublereal *x)
Set the density (kg/m**3), pressure (Pa) and mole fractions.
MultiSpeciesThermo m_spthermo
Pointer to the calculation manager for species reference-state thermodynamic properties.
virtual void modifySpecies(size_t k, shared_ptr< Species > spec)
Modify the thermodynamic data associated with a species.
virtual void setState_UP(double u, double p, double tol=1e-9)
Set the specific internal energy (J/kg) and pressure (Pa).
virtual doublereal thermalExpansionCoeff() const
Return the volumetric thermal expansion coefficient. Units: 1/K.
virtual void getEntropy_R_ref(doublereal *er) const
Returns the vector of nondimensional entropies of the reference state at the current temperature of t...
doublereal temperature() const
Temperature (K).
const std::vector< const XML_Node * > & speciesData() const
Return a pointer to the vector of XML nodes containing the species data for this phase.
std::vector< const XML_Node * > m_speciesData
Vector of pointers to the species databases.
virtual doublereal cv_mole() const
Molar heat capacity at constant volume. Units: J/kmol/K.
An error indicating that an unimplemented function has been called.
virtual void setState_TPX(doublereal t, doublereal p, const doublereal *x)
Set the temperature (K), pressure (Pa), and mole fractions.
virtual void setState_Psat(doublereal p, doublereal x)
Set the state to a saturated system at a particular pressure.
void setElectricPotential(doublereal v)
Set the electric potential of this phase (V).
virtual void getPartialMolarEntropies(doublereal *sbar) const
Returns an array of partial molar entropies of the species in the solution.
virtual void modifyOneHf298(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 ...
doublereal cp_mass() const
Specific heat at constant pressure. Units: J/kg/K.
virtual void initThermo()
Initialize the ThermoPhase object after all species have been set up.
const size_t npos
index returned by functions to indicate "no position"
virtual void getChemPotentials(doublereal *mu) const
Get the species chemical potentials. Units: J/kmol.
virtual void getGibbs_RT(doublereal *grt) const
Get the nondimensional Gibbs functions for the species in their standard states at the current T and ...
Header file for class Phase.
const int cAC_CONVENTION_MOLAR
Standard state uses the molar convention.
bool getElementPotentials(doublereal *lambda) const
Returns the element potentials stored in the ThermoPhase object.
virtual void getStandardVolumes(doublereal *vol) const
Get the molar volumes of the species standard states at the current T and P of the solution...
virtual doublereal isothermalCompressibility() const
Returns the isothermal compressibility. Units: 1/Pa.
const int cSS_CONVENTION_TEMPERATURE
Standard state uses the molar convention.
Class XML_Node is a tree-based representation of the contents of an XML file.
void setState_conditional_TP(doublereal t, doublereal p, bool set_p)
Helper function used by setState_HPorUV and setState_SPorSV.
virtual void getActivityConcentrations(doublereal *c) const
This method returns an array of generalized concentrations.
virtual void setState_PV(double p, double v, double tol=1e-9)
Set the pressure (Pa) and specific volume (m^3/kg).
Class Phase is the base class for phases of matter, managing the species and elements in a phase...
virtual doublereal refPressure(size_t k=npos) const
The reference-state pressure for species k.
vector_fp m_lambdaRRT
Vector of element potentials.
virtual doublereal minTemp(size_t k=npos) const
Minimum temperature for which the thermodynamic data for the species or phase are valid...
doublereal enthalpy_mass() const
Specific enthalpy. Units: J/kg.
void setState_HPorUV(doublereal h, doublereal p, doublereal tol=1e-9, bool doUV=false)
Carry out work in HP and UV calculations.
virtual void setState_HP(double h, double p, double tol=1e-9)
Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.
This file contains definitions for utility functions and text for modules, inputfiles, logs, textlogs, (see Input File Handling, Diagnostic Output, and Writing messages to the screen).
virtual doublereal satPressure(doublereal t)
Return the saturation pressure given the temperature.
virtual doublereal enthalpy_mole() const
Molar enthalpy. Units: J/kmol.
virtual void getPartialMolarVolumes(doublereal *vbar) const
Return an array of partial molar volumes for the species in the mixture.
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.
virtual void getParameters(int &n, doublereal *const c) const
Get the equation of state parameters in a vector.
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.
virtual MultiSpeciesThermo & speciesThermo(int k=-1)
Return a changeable reference to the calculation manager for species reference-state thermodynamic pr...
doublereal m_tlast
last value of the temperature processed by reference state
virtual doublereal standardConcentration(size_t k=0) const
Return the standard concentration for the kth species.
virtual void setState_PY(doublereal p, doublereal *y)
Set the internally stored pressure (Pa) and mass fractions.
void setState_SPorSV(double s, double p, double tol=1e-9, bool doSV=false)
Carry out work in SP and SV calculations.
doublereal RT() const
Return the Gas Constant multiplied by the current temperature.
virtual void getCp_R_ref(doublereal *cprt) const
Returns the vector of nondimensional constant pressure heat capacities of the reference state at the ...
ThermoPhase thermo_t
typedef for the ThermoPhase class
virtual void getGibbs_ref(doublereal *g) const
Returns the vector of the Gibbs function of the reference state at the current temperature of the sol...
virtual void getActivities(doublereal *a) const
Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.
Base class for a phase with thermodynamic properties.
virtual bool compatibleWithMultiPhase() const
Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations...
doublereal Hf298SS(const size_t k) const
Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) ...
virtual void invalidateCache()
Invalidate any cached values which are normally updated only when a change in state is detected...
virtual void getIntEnergy_RT(doublereal *urt) const
Returns the vector of nondimensional Internal Energies of the standard state species at the current T...
bool m_chargeNeutralityNecessary
Boolean indicating whether a charge neutrality condition is a necessity.
virtual doublereal vaporFraction() const
Return the fraction of vapor at the current conditions.
virtual void setStateFromXML(const XML_Node &state)
Set the initial state of the phase to the conditions specified in the state XML element.
virtual doublereal critPressure() const
Critical pressure (Pa).
virtual void getEnthalpy_RT(doublereal *hrt) const
Get the nondimensional Enthalpy functions for the species at their standard states at the current T a...
virtual doublereal intEnergy_mole() const
Molar internal energy. Units: J/kmol.
void getElectrochemPotentials(doublereal *mu) const
Get the species electrochemical potentials.
virtual doublereal gibbs_mole() const
Molar Gibbs function. Units: J/kmol.
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...
doublereal m_phi
Stored value of the electric potential for this phase. Units are Volts.
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...
virtual void getChemPotentials_RT(doublereal *mu) const
Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energ...
virtual void setState_TH(double t, double h, double tol=1e-9)
Set the temperature (K) and the specific enthalpy (J/kg)
virtual doublereal critCompressibility() const
Critical compressibility (unitless).
doublereal electricPotential() const
Returns the electric potential of this phase (V).
int m_ssConvention
Contains the standard state convention.
virtual void getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const
Get the array of log species mole number derivatives of the log activity coefficients.
doublereal entropy_mass() const
Specific entropy. Units: J/kg/K.
virtual int activityConvention() const
This method returns the convention used in specification of the activities, of which there are curren...
virtual doublereal critVolume() const
Critical volume (m3/kmol).
virtual void getPartialMolarEnthalpies(doublereal *hbar) const
Returns an array of partial molar enthalpies for the species in the mixture.
virtual int standardStateConvention() const
This method returns the convention used in specification of the standard state, of which there are cu...
const int cAC_CONVENTION_MOLALITY
Standard state uses the molality convention.
virtual void getPartialMolarIntEnergies(doublereal *ubar) const
Return an array of partial molar internal energies for the species in the mixture.
virtual doublereal cp_mole() const
Molar heat capacity at constant pressure. Units: J/kmol/K.
virtual void setState_ST(double s, double t, double tol=1e-9)
Set the specific entropy (J/kg/K) and temperature (K).
virtual doublereal logStandardConc(size_t k=0) const
Natural logarithm of the standard concentration of the kth species.
virtual void setState_UV(double u, double v, double tol=1e-9)
Set the specific internal energy (J/kg) and specific volume (m^3/kg).
virtual void resetHf298(const size_t k=npos)
Restore the original heat of formation of one or more species.
virtual void setState_RP(doublereal rho, doublereal p)
Set the density (kg/m**3) and pressure (Pa) at constant composition.
virtual doublereal minTemp(size_t k=npos) const
Minimum temperature.
virtual void setState_TP(doublereal t, doublereal p)
Set the temperature (K) and pressure (Pa)
virtual void getActivityCoefficients(doublereal *ac) const
Get the array of non-dimensional molar-based activity coefficients at the current solution temperatur...
virtual doublereal pressure() const
Return the thermodynamic pressure (Pa).
virtual void getCp_R(doublereal *cpr) const
Get the nondimensional Heat Capacities at constant pressure for the species standard states at the cu...
virtual void setState_SP(double s, double p, double tol=1e-9)
Set the specific entropy (J/kg/K) and pressure (Pa).
virtual std::string type() const
String indicating the thermodynamic model implemented.
virtual void getGibbs_RT_ref(doublereal *grt) const
Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temper...
doublereal cv_mass() const
Specific heat at constant volume. Units: J/kg/K.
virtual doublereal critTemperature() const
Critical temperature (K).
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
virtual void setPressure(doublereal p)
Set the internally stored pressure (Pa) at constant temperature and composition.
virtual void setState_SH(double s, double h, double tol=1e-9)
Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg)
virtual void initThermoXML(XML_Node &phaseNode, const std::string &id)
Import and initialize a ThermoPhase object using an XML tree.
std::vector< double > vector_fp
Turn on the use of stl vectors for the basic array type within cantera Vector of doubles.
doublereal meanMolecularWeight() const
The mean molecular weight. Units: (kg/kmol)
virtual doublereal satTemperature(doublereal p) const
Return the saturation temperature given the pressure.
doublereal gibbs_mass() const
Specific Gibbs function. Units: J/kg.
virtual doublereal refPressure() const
Returns the reference pressure in Pa.
virtual void setParametersFromXML(const XML_Node &eosdata)
Set equation of state parameter values from XML entries.
const doublereal GasConstant
Universal Gas Constant. [J/kmol/K].
virtual void modifyOneHf298SS(const size_t k, const doublereal Hf298New)
Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) ...
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...
virtual void setState_PX(doublereal p, doublereal *x)
Set the pressure (Pa) and mole fractions.
const int cSS_CONVENTION_VPSS
Standard state uses the molality convention.
virtual doublereal reportOneHf298(const size_t k) const
Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) ...
virtual void getStandardChemPotentials(doublereal *mu) const
Get the array of chemical potentials at unit activity for the species at their standard states at the...
virtual void setParameters(int n, doublereal *const c)
Set the equation of state parameters.
void setElementPotentials(const vector_fp &lambda)
Stores the element potentials in the ThermoPhase object.
virtual void setState_TV(double t, double v, double tol=1e-9)
Set the temperature (K) and specific volume (m^3/kg).
bool chargeNeutralityNecessary() const
Returns the chargeNeutralityNecessity boolean.
virtual void getEntropy_R(doublereal *sr) const
Get the array of nondimensional Entropy functions for the standard state species at the current T and...
size_t m_kk
Number of species in the phase.
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 ...
virtual void getIntEnergy_RT_ref(doublereal *urt) const
Returns the vector of nondimensional internal Energies of the reference state at the current temperat...
virtual void setState_VH(double v, double h, double tol=1e-9)
Set the specific volume (m^3/kg) and the specific enthalpy (J/kg)
virtual void setToEquilState(const doublereal *lambda_RT)
This method is used by the ChemEquil equilibrium solver.
A species thermodynamic property manager for a phase.
virtual void initThermoFile(const std::string &inputFile, const std::string &id)
virtual void setState_Tsat(doublereal t, doublereal x)
Set the state to a saturated system at a particular temperature.
virtual void reportCSV(std::ofstream &csvFile) const
returns a summary of the state of the phase to a comma separated file.
virtual void getPartialMolarCp(doublereal *cpbar) const
Return an array of partial molar heat capacities for the species in the mixture.
Namespace for the Cantera kernel.
doublereal intEnergy_mass() const
Specific internal energy. Units: J/kg.
bool m_hasElementPotentials
Boolean indicating whether there is a valid set of saved element potentials for this phase...
virtual void setState_RPY(doublereal rho, doublereal p, const doublereal *y)
Set the density (kg/m**3), pressure (Pa) and mass fractions.
virtual doublereal maxTemp(size_t k=npos) const
Maximum temperature for which the thermodynamic data for the species are valid.
virtual doublereal critDensity() const
Critical density (kg/m3).
virtual doublereal entropy_mole() const
Molar entropy. Units: J/kmol/K.
virtual void getdlnActCoeffdlnX_diag(doublereal *dlnActCoeffdlnX_diag) const
Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component o...
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.
const int cSS_CONVENTION_SLAVE
Standard state thermodynamics is obtained from slave ThermoPhase objects.