Cantera  3.1.0a1
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The Shomate polynomial parameterization for two temperature ranges for one species. More...

#include <ShomatePoly.h>

Inheritance diagram for ShomatePoly2:
[legend]

Detailed Description

The Shomate polynomial parameterization for two temperature ranges for one species.

Seven coefficients \( (A,\dots,G) \) are used to represent \( c_p^0(T) \), \( h^0(T) \), and \( s^0(T) \) as polynomials in the temperature, \( T \), in one temperature region:

\[ \tilde{c}_p^0(T) = A + B t + C t^2 + D t^3 + \frac{E}{t^2} \]

\[ \tilde{h}^0(T) = A t + \frac{B t^2}{2} + \frac{C t^3}{3} + \frac{D t^4}{4} - \frac{E}{t} + F. \]

\[ \tilde{s}^0(T) = A\ln t + B t + \frac{C t^2}{2} + \frac{D t^3}{3} - \frac{E}{2t^2} + G. \]

In the above expressions, the thermodynamic polynomials are expressed in dimensional units, but the temperature, \( t \), is divided by 1000. The following dimensions are assumed in the above expressions:

  • \( \tilde{c}_p^0(T) \) = Heat Capacity (J/gmol*K)
  • \( \tilde{h}^0(T) \) = standard Enthalpy (kJ/gmol)
  • \( \tilde{s}^0(T) \)= standard Entropy (J/gmol*K)
  • \( t \)= temperature (K) / 1000.

For more information about Shomate polynomials, see the NIST website, http://webbook.nist.gov/

Before being used within Cantera, the dimensions must be adjusted to those used by Cantera (for example, Joules and kmol).

This function uses two temperature regions, each with a Shomate polynomial representation to represent the thermo functions. There are 15 coefficients, therefore, in this representation. The first coefficient is the midrange temperature.

Definition at line 232 of file ShomatePoly.h.

Public Member Functions

 ShomatePoly2 (double tlow, double thigh, double pref, const double *coeffs)
 Constructor with all input data.
 
void setMinTemp (double Tmin) override
 Set the minimum temperature at which the thermo parameterization is valid.
 
void setMaxTemp (double Tmax) override
 Set the maximum temperature at which the thermo parameterization is valid.
 
void setRefPressure (double Pref) override
 Set the reference pressure [Pa].
 
void setParameters (double Tmid, const vector< double > &low, const vector< double > &high)
 
int reportType () const override
 Returns an integer representing the type of parameterization.
 
size_t temperaturePolySize () const override
 Number of terms in the temperature polynomial for this parameterization.
 
void updateTemperaturePoly (double T, double *T_poly) const override
 Given the temperature T, compute the terms of the temperature polynomial T_poly.
 
void updateProperties (const double *tt, double *cp_R, double *h_RT, double *s_R) const override
 Update the properties for this species, given a temperature polynomial.
 
void updatePropertiesTemp (const double temp, double *cp_R, double *h_RT, double *s_R) const override
 Compute the reference-state property of one species.
 
size_t nCoeffs () const override
 This utility function returns the number of coefficients for a given type of species parameterization.
 
void reportParameters (size_t &n, int &type, double &tlow, double &thigh, double &pref, double *const coeffs) const override
 This utility function returns the type of parameterization and all of the parameters for the species.
 
void getParameters (AnyMap &thermo) const override
 Store the parameters of the species thermo object such that an identical species thermo object could be reconstructed using the newSpeciesThermo() function.
 
double reportHf298 (double *const h298=nullptr) const override
 Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
 
void modifyOneHf298 (const size_t k, const double Hf298New) override
 Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)
 
void resetHf298 () override
 Restore the original heat of formation for this species.
 
- Public Member Functions inherited from SpeciesThermoInterpType
 SpeciesThermoInterpType (double tlow, double thigh, double pref)
 
 SpeciesThermoInterpType (const SpeciesThermoInterpType &b)=delete
 
SpeciesThermoInterpTypeoperator= (const SpeciesThermoInterpType &b)=delete
 
virtual double minTemp () const
 Returns the minimum temperature that the thermo parameterization is valid.
 
virtual void setMinTemp (double Tmin)
 Set the minimum temperature at which the thermo parameterization is valid.
 
virtual double maxTemp () const
 Returns the maximum temperature that the thermo parameterization is valid.
 
virtual void setMaxTemp (double Tmax)
 Set the maximum temperature at which the thermo parameterization is valid.
 
virtual double refPressure () const
 Returns the reference pressure (Pa)
 
virtual void setRefPressure (double Pref)
 Set the reference pressure [Pa].
 
virtual void validate (const string &name)
 Check for problems with the parameterization, and generate warnings or throw and exception if any are found.
 
virtual int reportType () const
 Returns an integer representing the type of parameterization.
 
virtual size_t temperaturePolySize () const
 Number of terms in the temperature polynomial for this parameterization.
 
virtual void updateTemperaturePoly (double T, double *T_poly) const
 Given the temperature T, compute the terms of the temperature polynomial T_poly.
 
virtual void updateProperties (const double *tt, double *cp_R, double *h_RT, double *s_R) const
 Update the properties for this species, given a temperature polynomial.
 
virtual void updatePropertiesTemp (const double temp, double *cp_R, double *h_RT, double *s_R) const
 Compute the reference-state property of one species.
 
virtual size_t nCoeffs () const
 This utility function returns the number of coefficients for a given type of species parameterization.
 
virtual void reportParameters (size_t &index, int &type, double &minTemp, double &maxTemp, double &refPressure, double *const coeffs) const
 This utility function returns the type of parameterization and all of the parameters for the species.
 
AnyMap parameters (bool withInput=true) const
 Return the parameters of the species thermo object such that an identical species thermo object could be reconstructed using the newSpeciesThermo() function.
 
virtual double reportHf298 (double *const h298=0) const
 Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
 
virtual void modifyOneHf298 (const size_t k, const double Hf298New)
 Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)
 
virtual void resetHf298 ()
 Restore the original heat of formation for this species.
 
const AnyMapinput () const
 Access input data associated with the species thermo definition.
 
AnyMapinput ()
 

Protected Attributes

double m_midT
 Midrange temperature (kelvin)
 
ShomatePoly msp_low
 Shomate polynomial for the low temperature region.
 
ShomatePoly msp_high
 Shomate polynomial for the high temperature region.
 
- Protected Attributes inherited from SpeciesThermoInterpType
double m_lowT = 0.0
 lowest valid temperature
 
double m_highT = 0.0
 Highest valid temperature.
 
double m_Pref = 0.0
 Reference state pressure.
 
AnyMap m_input
 

Additional Inherited Members

virtual void getParameters (AnyMap &thermo) const
 Store the parameters of the species thermo object such that an identical species thermo object could be reconstructed using the newSpeciesThermo() function.
 

Constructor & Destructor Documentation

◆ ShomatePoly2() [1/2]

ShomatePoly2 ( )
inline

Definition at line 235 of file ShomatePoly.h.

◆ ShomatePoly2() [2/2]

ShomatePoly2 ( double  tlow,
double  thigh,
double  pref,
const double *  coeffs 
)
inline

Constructor with all input data.

Parameters
tlowMinimum temperature
thighMaximum temperature
prefreference pressure (Pa).
coeffsVector of coefficients used to set the parameters for the standard state. [Tmid, 7 low-T coeffs, 7 high-T coeffs]

Definition at line 245 of file ShomatePoly.h.

Member Function Documentation

◆ setMinTemp()

void setMinTemp ( double  Tmin)
inlineoverridevirtual

Set the minimum temperature at which the thermo parameterization is valid.

Reimplemented from SpeciesThermoInterpType.

Definition at line 253 of file ShomatePoly.h.

◆ setMaxTemp()

void setMaxTemp ( double  Tmax)
inlineoverridevirtual

Set the maximum temperature at which the thermo parameterization is valid.

Reimplemented from SpeciesThermoInterpType.

Definition at line 258 of file ShomatePoly.h.

◆ setRefPressure()

void setRefPressure ( double  Pref)
inlineoverridevirtual

Set the reference pressure [Pa].

Reimplemented from SpeciesThermoInterpType.

Definition at line 263 of file ShomatePoly.h.

◆ setParameters()

void setParameters ( double  Tmid,
const vector< double > &  low,
const vector< double > &  high 
)
inline
Parameters
TmidTemperature [K] at the boundary between the low and high temperature polynomials
lowVector of 7 coefficients for the low temperature polynomial
highVector of 7 coefficients for the high temperature polynomial

Definition at line 275 of file ShomatePoly.h.

◆ reportType()

int reportType ( ) const
inlineoverridevirtual

Returns an integer representing the type of parameterization.

Reimplemented from SpeciesThermoInterpType.

Definition at line 283 of file ShomatePoly.h.

◆ temperaturePolySize()

size_t temperaturePolySize ( ) const
inlineoverridevirtual

Number of terms in the temperature polynomial for this parameterization.

Reimplemented from SpeciesThermoInterpType.

Definition at line 287 of file ShomatePoly.h.

◆ updateTemperaturePoly()

void updateTemperaturePoly ( double  T,
double *  T_poly 
) const
inlineoverridevirtual

Given the temperature T, compute the terms of the temperature polynomial T_poly.

Reimplemented from SpeciesThermoInterpType.

Definition at line 289 of file ShomatePoly.h.

◆ updateProperties()

void updateProperties ( const double *  tt,
double *  cp_R,
double *  h_RT,
double *  s_R 
) const
inlineoverridevirtual

Update the properties for this species, given a temperature polynomial.

This method is called with a pointer to an array containing the functions of temperature needed by this parameterization, and three pointers to arrays where the computed property values should be written. This method updates only one value in each array.

The form and length of the Temperature Polynomial may vary depending on the parameterization.

Parameters
ttvector of evaluated temperature functions
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).

Form of the temperature polynomial:

  • t is T/1000.
  • t[0] = t
  • t[1] = t*t
  • t[2] = t[1]*t
  • t[3] = 1.0/t[1]
  • t[4] = log(t)
  • `t[5] = 1.0/t;

Reimplemented from SpeciesThermoInterpType.

Definition at line 294 of file ShomatePoly.h.

◆ updatePropertiesTemp()

void updatePropertiesTemp ( const double  temp,
double *  cp_R,
double *  h_RT,
double *  s_R 
) const
inlineoverridevirtual

Compute the reference-state property of one 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, of the species.

Parameters
tempTemperature (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).

Reimplemented from SpeciesThermoInterpType.

Definition at line 304 of file ShomatePoly.h.

◆ nCoeffs()

size_t nCoeffs ( ) const
inlineoverridevirtual

This utility function returns the number of coefficients for a given type of species parameterization.

Reimplemented from SpeciesThermoInterpType.

Definition at line 313 of file ShomatePoly.h.

◆ reportParameters()

void reportParameters ( size_t &  index,
int &  type,
double &  minTemp,
double &  maxTemp,
double &  refPressure,
double *const  coeffs 
) const
inlineoverridevirtual

This utility function returns the type of parameterization and all of the parameters for the species.

All parameters are output variables

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

Reimplemented from SpeciesThermoInterpType.

Definition at line 315 of file ShomatePoly.h.

◆ getParameters()

void getParameters ( AnyMap thermo) const
inlineoverridevirtual

Store the parameters of the species thermo object such that an identical species thermo object could be reconstructed using the newSpeciesThermo() function.

Reimplemented from SpeciesThermoInterpType.

Definition at line 322 of file ShomatePoly.h.

◆ reportHf298()

double reportHf298 ( double *const  h298 = nullptr) const
inlineoverridevirtual

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
h298If this is nonnull, the current value of the Heat of Formation at 298K and 1 bar for species m_speciesIndex is returned in h298[m_speciesIndex].
Returns
the current value of the Heat of Formation at 298K and 1 bar for species m_speciesIndex.

Reimplemented from SpeciesThermoInterpType.

Definition at line 332 of file ShomatePoly.h.

◆ modifyOneHf298()

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

Modify the value of the 298 K Heat of Formation 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
kSpecies k
Hf298NewSpecify the new value of the Heat of Formation at 298K and 1 bar

Reimplemented from SpeciesThermoInterpType.

Definition at line 345 of file ShomatePoly.h.

◆ resetHf298()

void resetHf298 ( )
inlineoverridevirtual

Restore the original heat of formation for this species.

Resets changes made by modifyOneHf298().

Reimplemented from SpeciesThermoInterpType.

Definition at line 356 of file ShomatePoly.h.

Member Data Documentation

◆ m_midT

double m_midT
protected

Midrange temperature (kelvin)

Definition at line 363 of file ShomatePoly.h.

◆ msp_low

ShomatePoly msp_low
protected

Shomate polynomial for the low temperature region.

Definition at line 365 of file ShomatePoly.h.

◆ msp_high

ShomatePoly msp_high
protected

Shomate polynomial for the high temperature region.

Definition at line 367 of file ShomatePoly.h.


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