Cantera  2.5.1
Public Member Functions | Protected Attributes | List of all members

The Shomate polynomial parameterization for one temperature range for one species. More...

#include <ShomatePoly.h>

Inheritance diagram for ShomatePoly:
[legend]
Collaboration diagram for ShomatePoly:
[legend]

Public Member Functions

 ShomatePoly (double tlow, double thigh, double pref, const double *coeffs)
 Constructor with all input data. More...
 
void setParameters (const vector_fp &coeffs)
 Set array of 7 polynomial coefficients. More...
 
virtual int reportType () const
 Returns an integer representing the type of parameterization. More...
 
virtual size_t temperaturePolySize () const
 Number of terms in the temperature polynomial for this parameterization. More...
 
virtual void updateTemperaturePoly (double T, double *T_poly) const
 Given the temperature T, compute the terms of the temperature polynomial T_poly. More...
 
virtual void updateProperties (const doublereal *tt, doublereal *cp_R, doublereal *h_RT, doublereal *s_R) const
 Update the properties for this species, given a temperature polynomial. More...
 
virtual void updatePropertiesTemp (const doublereal temp, doublereal *cp_R, doublereal *h_RT, doublereal *s_R) const
 Compute the reference-state property of one species. More...
 
virtual void reportParameters (size_t &n, int &type, doublereal &tlow, doublereal &thigh, doublereal &pref, doublereal *const coeffs) const
 This utility function returns the type of parameterization and all of the parameters for the species. More...
 
virtual doublereal reportHf298 (doublereal *const h298=0) 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 doublereal Hf298New)
 Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More...
 
virtual void resetHf298 ()
 Restore the original heat of formation for this species. More...
 
- Public Member Functions inherited from SpeciesThermoInterpType
 SpeciesThermoInterpType (double tlow, double thigh, double pref)
 
 SpeciesThermoInterpType (const SpeciesThermoInterpType &b)=delete
 
SpeciesThermoInterpTypeoperator= (const SpeciesThermoInterpType &b)=delete
 
virtual doublereal minTemp () const
 Returns the minimum temperature that the thermo parameterization is valid. More...
 
virtual void setMinTemp (double Tmin)
 Set the minimum temperature at which the thermo parameterization is valid. More...
 
virtual doublereal maxTemp () const
 Returns the maximum temperature that the thermo parameterization is valid. More...
 
virtual void setMaxTemp (double Tmax)
 Set the maximum temperature at which the thermo parameterization is valid. More...
 
virtual doublereal refPressure () const
 Returns the reference pressure (Pa) More...
 
virtual void setRefPressure (double Pref)
 Set the reference pressure [Pa]. More...
 
virtual void validate (const std::string &name)
 Check for problems with the parameterization, and generate warnings or throw and exception if any are found. More...
 
virtual size_t nCoeffs () const
 This utility function returns the number of coefficients for a given type of species parameterization. More...
 

Protected Attributes

vector_fp m_coeff
 Array of coefficients. More...
 
double m_coeff5_orig
 
- Protected Attributes inherited from SpeciesThermoInterpType
doublereal m_lowT
 lowest valid temperature More...
 
doublereal m_highT
 Highest valid temperature. More...
 
doublereal m_Pref
 Reference state pressure. More...
 

Detailed Description

The Shomate polynomial parameterization for one temperature range 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, \( T \) :

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

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

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

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:

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 (i.e., Joules and kmol).

Definition at line 57 of file ShomatePoly.h.

Constructor & Destructor Documentation

◆ ShomatePoly()

ShomatePoly ( 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, [A,B,C,D,E,F,G], used to set the parameters for the species standard state.

See the class description for the polynomial representation of the thermo functions in terms of \( A, \dots, G \).

Definition at line 73 of file ShomatePoly.h.

References Cantera::GasConstant, and ShomatePoly::m_coeff.

Member Function Documentation

◆ setParameters()

void setParameters ( const vector_fp coeffs)
inline

Set array of 7 polynomial coefficients.

Input values are assumed to be on a kJ/mol basis.

Definition at line 85 of file ShomatePoly.h.

References Cantera::GasConstant, and ShomatePoly::m_coeff.

Referenced by ShomatePoly2::setParameters().

◆ reportType()

virtual int reportType ( ) const
inlinevirtual

Returns an integer representing the type of parameterization.

Reimplemented from SpeciesThermoInterpType.

Definition at line 96 of file ShomatePoly.h.

References SHOMATE.

◆ temperaturePolySize()

virtual size_t temperaturePolySize ( ) const
inlinevirtual

Number of terms in the temperature polynomial for this parameterization.

Reimplemented from SpeciesThermoInterpType.

Definition at line 100 of file ShomatePoly.h.

◆ updateTemperaturePoly()

virtual void updateTemperaturePoly ( double  T,
double *  T_poly 
) const
inlinevirtual

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

Reimplemented from SpeciesThermoInterpType.

Definition at line 102 of file ShomatePoly.h.

Referenced by ShomatePoly::updatePropertiesTemp().

◆ updateProperties()

virtual void updateProperties ( const doublereal *  tt,
doublereal *  cp_R,
doublereal *  h_RT,
doublereal *  s_R 
) const
inlinevirtual

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 124 of file ShomatePoly.h.

Referenced by ShomatePoly::updatePropertiesTemp().

◆ updatePropertiesTemp()

virtual void updatePropertiesTemp ( const doublereal  temp,
doublereal *  cp_R,
doublereal *  h_RT,
doublereal *  s_R 
) const
inlinevirtual

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 140 of file ShomatePoly.h.

References ShomatePoly::updateProperties(), and ShomatePoly::updateTemperaturePoly().

Referenced by ShomatePoly::reportHf298(), and ShomatePoly2::updatePropertiesTemp().

◆ reportParameters()

virtual void reportParameters ( size_t &  index,
int &  type,
doublereal &  minTemp,
doublereal &  maxTemp,
doublereal &  refPressure,
doublereal *const  coeffs 
) const
inlinevirtual

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 148 of file ShomatePoly.h.

◆ reportHf298()

virtual doublereal reportHf298 ( doublereal *const  h298 = 0) const
inlinevirtual

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 162 of file ShomatePoly.h.

References Cantera::GasConstant, and ShomatePoly::updatePropertiesTemp().

Referenced by ShomatePoly::modifyOneHf298(), ShomatePoly2::modifyOneHf298(), and ShomatePoly2::reportHf298().

◆ modifyOneHf298()

virtual void modifyOneHf298 ( const size_t  k,
const doublereal  Hf298New 
)
inlinevirtual

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 168 of file ShomatePoly.h.

References Cantera::GasConstant, ShomatePoly::m_coeff, and ShomatePoly::reportHf298().

Referenced by ShomatePoly2::modifyOneHf298().

◆ resetHf298()

virtual void resetHf298 ( )
inlinevirtual

Restore the original heat of formation for this species.

Resets changes made by modifyOneHf298().

Reimplemented from SpeciesThermoInterpType.

Definition at line 174 of file ShomatePoly.h.

References ShomatePoly::m_coeff.

Referenced by ShomatePoly2::resetHf298().

Member Data Documentation

◆ m_coeff

vector_fp m_coeff
protected

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