Cantera  3.1.0a1

A species thermodynamic property manager for a phase. More...

#include <MultiSpeciesThermo.h>

Detailed Description

A species thermodynamic property manager for a phase.

This is a general manager that can handle a wide variety of species thermodynamic polynomials for individual species and compute their nondimensional, reference-state thermodynamic properties (that is, as a function of temperature only).

The ThermoPhase object relies on MultiSpeciesThermo to calculate the thermodynamic properties of the reference state for all of the species in the phase, for a range of temperatures. Note, the pressure dependence of the species thermodynamic functions is not handled at this level. Species using the same parameterization are grouped together in order to minimize the operation count and achieve better efficiency.

The most important member function for the MultiSpeciesThermo class is the member function MultiSpeciesThermo::update(). The function calculates the values of Cp/R, H/RT, and S/R for all of the species at once at the specified temperature.

Usually, all of the species in a phase are installed into a MultiSpeciesThermo object. However, there is no requirement that a MultiSpeciesThermo object handles all of the species in a phase. The member function install_STIT() is called to install each species into the MultiSpeciesThermo object.

Definition at line 46 of file MultiSpeciesThermo.h.

Public Member Functions

 MultiSpeciesThermo ()=default
 Constructor. More...
 
 MultiSpeciesThermo (const MultiSpeciesThermo &b)=delete
 
MultiSpeciesThermooperator= (const MultiSpeciesThermo &b)=delete
 
virtual void install_STIT (size_t index, shared_ptr< SpeciesThermoInterpType > stit)
 Install a new species thermodynamic property parameterization for one species. More...
 
virtual void modifySpecies (size_t index, shared_ptr< SpeciesThermoInterpType > spec)
 Modify the species thermodynamic property parameterization for a species. More...
 
virtual void update_single (size_t k, double T, double *cp_R, double *h_RT, double *s_R) const
 Get reference-state properties for a single species. More...
 
virtual void update (double T, double *cp_R, double *h_RT, double *s_R) const
 Compute the reference-state properties for all species. More...
 
virtual double minTemp (size_t k=npos) const
 Minimum temperature. More...
 
virtual double maxTemp (size_t k=npos) const
 Maximum temperature. More...
 
virtual double refPressure () const
 The reference-state pressure (Pa) for all species. More...
 
virtual int reportType (size_t index) const
 This utility function reports the type of parameterization used for the species with index number index. More...
 
virtual void reportParams (size_t index, int &type, double *const c, double &minTemp, double &maxTemp, double &refPressure) const
 This utility function reports back the type of parameterization and all of the parameters for the species with index number index. More...
 
virtual double reportOneHf298 (const size_t k) const
 Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...
 
virtual void modifyOneHf298 (const size_t k, const double 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 resetHf298 (const size_t k)
 Restore the original heat of formation of one or more species. More...
 
bool ready (size_t nSpecies)
 Check if data for all species (0 through nSpecies-1) has been installed. More...
 

Protected Types

typedef pair< size_t, shared_ptr< SpeciesThermoInterpType > > index_STIT
 
typedef map< int, vector< index_STIT > > STIT_map
 
typedef map< int, vector< double > > tpoly_map
 

Protected Member Functions

void markInstalled (size_t k)
 Mark species k as having its thermodynamic data installed. More...
 

Protected Attributes

STIT_map m_sp
 This is the main data structure, which contains the SpeciesThermoInterpType objects, sorted by the parameterization type. More...
 
tpoly_map m_tpoly
 Temperature polynomials for each thermo parameterization. More...
 
map< size_t, pair< int, size_t > > m_speciesLoc
 Map from species index to location within m_sp, such that m_sp[m_speciesLoc[k].first][m_speciesLoc[k].second] is the SpeciesThermoInterpType object for species k. More...
 
double m_tlow_max = 0.0
 Maximum value of the lowest temperature. More...
 
double m_thigh_min = 1e+30
 Minimum value of the highest temperature. More...
 
double m_p0 = 0.0
 reference pressure (Pa) More...
 
vector< bool > m_installed
 indicates if data for species has been installed More...
 

Private Member Functions

SpeciesThermoInterpTypeprovideSTIT (size_t k)
 Provide the SpeciesThermoInterpType object. More...
 
const SpeciesThermoInterpTypeprovideSTIT (size_t k) const
 

Constructor & Destructor Documentation

◆ MultiSpeciesThermo()

MultiSpeciesThermo ( )
default

Constructor.

Member Function Documentation

◆ install_STIT()

void install_STIT ( size_t  index,
shared_ptr< SpeciesThermoInterpType stit 
)
virtual

Install a new species thermodynamic property parameterization for one species.

Parameters
indexIndex of the species being installed
stitPointer to the SpeciesThermoInterpType object This will set up the thermo for one species

Definition at line 21 of file MultiSpeciesThermo.cpp.

◆ modifySpecies()

void modifySpecies ( size_t  index,
shared_ptr< SpeciesThermoInterpType spec 
)
virtual

Modify the species thermodynamic property parameterization for a species.

Parameters
indexIndex of the species being installed
specPointer to the SpeciesThermoInterpType object

Definition at line 53 of file MultiSpeciesThermo.cpp.

◆ update_single()

void update_single ( size_t  k,
double  T,
double *  cp_R,
double *  h_RT,
double *  s_R 
) const
virtual

Get reference-state properties for a single species.

Parameters
kspecies index
TTemperature (Kelvin)
cp_RDimensionless heat capacity
h_RTDimensionless enthalpy
s_RDimensionless entropy

Definition at line 85 of file MultiSpeciesThermo.cpp.

◆ update()

void update ( double  T,
double *  cp_R,
double *  h_RT,
double *  s_R 
) const
virtual

Compute the reference-state properties for all species.

Given temperature T in K, this method updates the values of the non- dimensional heat capacity at constant pressure, enthalpy, and entropy, at the reference pressure, Pref of each of the standard states.

Parameters
TTemperature (Kelvin)
cp_RVector of Dimensionless heat capacities. (length m_kk).
h_RTVector of Dimensionless enthalpies. (length m_kk).
s_RVector of Dimensionless entropies. (length m_kk).

Definition at line 94 of file MultiSpeciesThermo.cpp.

◆ minTemp()

double minTemp ( size_t  k = npos) const
virtual

Minimum temperature.

If no argument is supplied, this method returns the minimum temperature for which all parameterizations are valid. If an integer index k is supplied, then the value returned is the minimum temperature for species k in the phase.

Parameters
kSpecies index

Definition at line 130 of file MultiSpeciesThermo.cpp.

◆ maxTemp()

double maxTemp ( size_t  k = npos) const
virtual

Maximum temperature.

If no argument is supplied, this method returns the maximum temperature for which all parameterizations are valid. If an integer index k is supplied, then the value returned is the maximum temperature for parameterization k.

Parameters
kSpecies Index

Definition at line 141 of file MultiSpeciesThermo.cpp.

◆ refPressure()

double refPressure ( ) const
virtual

The reference-state pressure (Pa) for all species.

Definition at line 152 of file MultiSpeciesThermo.cpp.

◆ reportType()

int reportType ( size_t  index) const
virtual

This utility function reports the type of parameterization used for the species with index number index.

Parameters
indexSpecies index

Definition at line 108 of file MultiSpeciesThermo.cpp.

◆ reportParams()

void reportParams ( size_t  index,
int &  type,
double *const  c,
double &  minTemp,
double &  maxTemp,
double &  refPressure 
) const
virtual

This utility function reports back the type of parameterization and all of the parameters for the species with index number index.

Parameters
indexSpecies index
typeInteger type of the standard type
cVector of coefficients used to set the parameters for the standard state.
minTempoutput - Minimum temperature
maxTempoutput - Maximum temperature
refPressureoutput - reference pressure (Pa).

Definition at line 117 of file MultiSpeciesThermo.cpp.

◆ reportOneHf298()

double reportOneHf298 ( const size_t  k) const
virtual

Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)

The 298K Heat of Formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.

Parameters
kspecies index
Returns
the current value of the Heat of Formation at 298K and 1 bar

Definition at line 177 of file MultiSpeciesThermo.cpp.

◆ modifyOneHf298()

void modifyOneHf298 ( const size_t  k,
const double  Hf298New 
)
virtual

Modify the value of the 298 K Heat of Formation of the standard state of one species in the phase (J kmol-1)

The 298K heat of formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.

Parameters
kIndex of the species
Hf298NewSpecify the new value of the Heat of Formation at 298K and 1 bar. units = J/kmol.

Definition at line 187 of file MultiSpeciesThermo.cpp.

◆ resetHf298()

void resetHf298 ( const size_t  k)
virtual

Restore the original heat of formation of one or more species.

Resets changes made by modifyOneHf298(). If the species index is not specified, the heats of formation for all species are restored.

Definition at line 195 of file MultiSpeciesThermo.cpp.

◆ ready()

bool ready ( size_t  nSpecies)

Check if data for all species (0 through nSpecies-1) has been installed.

Definition at line 203 of file MultiSpeciesThermo.cpp.

◆ provideSTIT()

SpeciesThermoInterpType * provideSTIT ( size_t  k)
private

Provide the SpeciesThermoInterpType object.

Parameters
kspecies index
Returns
pointer to the SpeciesThermoInterpType object.

Definition at line 157 of file MultiSpeciesThermo.cpp.

◆ markInstalled()

void markInstalled ( size_t  k)
protected

Mark species k as having its thermodynamic data installed.

Definition at line 215 of file MultiSpeciesThermo.cpp.

Member Data Documentation

◆ m_sp

STIT_map m_sp
protected

This is the main data structure, which contains the SpeciesThermoInterpType objects, sorted by the parameterization type.

m_sp[i] is the vector of [species index, STIT] pairs which use parameterization i.

Definition at line 201 of file MultiSpeciesThermo.h.

◆ m_tpoly

tpoly_map m_tpoly
mutableprotected

Temperature polynomials for each thermo parameterization.

Definition at line 204 of file MultiSpeciesThermo.h.

◆ m_speciesLoc

map<size_t, pair<int, size_t> > m_speciesLoc
protected

Map from species index to location within m_sp, such that m_sp[m_speciesLoc[k].first][m_speciesLoc[k].second] is the SpeciesThermoInterpType object for species k.

Definition at line 209 of file MultiSpeciesThermo.h.

◆ m_tlow_max

double m_tlow_max = 0.0
protected

Maximum value of the lowest temperature.

Definition at line 212 of file MultiSpeciesThermo.h.

◆ m_thigh_min

double m_thigh_min = 1e+30
protected

Minimum value of the highest temperature.

Definition at line 215 of file MultiSpeciesThermo.h.

◆ m_p0

double m_p0 = 0.0
protected

reference pressure (Pa)

Definition at line 218 of file MultiSpeciesThermo.h.

◆ m_installed

vector<bool> m_installed
protected

indicates if data for species has been installed

Definition at line 221 of file MultiSpeciesThermo.h.


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