Cantera  2.3.0

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

#include <ShomatePoly.h>

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

ShomatePoly ()
Empty constructor. More...

ShomatePoly (double tlow, double thigh, double pref, const double *coeffs)
Normal constructor. More...

virtual SpeciesThermoInterpTypeduplMyselfAsSpeciesThermoInterpType () const

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 reports back the type of parameterization and all of the parameters for the species. More...

virtual void modifyParameters (doublereal *coeffs)

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)

SpeciesThermoInterpTypeoperator= (const SpeciesThermoInterpType &b)

virtual doublereal minTemp () const
Returns the minimum temperature that the thermo parameterization is valid. More...

virtual doublereal maxTemp () const
Returns the maximum temperature that the thermo parameterization is valid. More...

virtual doublereal refPressure () const
Returns 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...

## 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:

• $$\tilde{c}_p^0(T)$$ = 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.

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.

## ◆ ShomatePoly() [1/2]

 ShomatePoly ( )
inline

Empty constructor.

Deprecated:
Default constructor to be removed after Cantera 2.3.

Definition at line 62 of file ShomatePoly.h.

References Cantera::warn_deprecated().

Referenced by ShomatePoly::duplMyselfAsSpeciesThermoInterpType().

## ◆ ShomatePoly() [2/2]

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

Normal constructor.

Parameters
 tlow Minimum temperature thigh Maximum temperature pref reference pressure (Pa). coeffs Vector 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 78 of file ShomatePoly.h.

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

## ◆ duplMyselfAsSpeciesThermoInterpType()

 virtual SpeciesThermoInterpType* duplMyselfAsSpeciesThermoInterpType ( ) const
inlinevirtual
Deprecated:
To be removed after Cantera 2.3 for all classes derived from SpeciesThermoInterpType.

Implements SpeciesThermoInterpType.

Definition at line 89 of file ShomatePoly.h.

References ShomatePoly::ShomatePoly().

## ◆ reportType()

 virtual int reportType ( ) const
inlinevirtual

Returns an integer representing the type of parameterization.

Implements SpeciesThermoInterpType.

Definition at line 93 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 97 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 99 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
 tt vector of evaluated temperature functions cp_R Vector of Dimensionless heat capacities. (length m_kk). h_RT Vector of Dimensionless enthalpies. (length m_kk). s_R Vector 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 121 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
 temp Temperature (Kelvin) cp_R Vector of Dimensionless heat capacities. (length m_kk). h_RT Vector of Dimensionless enthalpies. (length m_kk). s_R Vector of Dimensionless entropies. (length m_kk).

Implements SpeciesThermoInterpType.

Definition at line 137 of file ShomatePoly.h.

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 reports back the type of parameterization and all of the parameters for the species.

All parameters are output variables

Parameters
 index Species index type Integer type of the standard type minTemp output - Minimum temperature maxTemp output - Maximum temperature refPressure output - reference pressure (Pa). coeffs Vector of coefficients used to set the parameters for the standard state.

Implements SpeciesThermoInterpType.

Definition at line 145 of file ShomatePoly.h.

## ◆ modifyParameters()

 virtual void modifyParameters ( doublereal * coeffs )
inlinevirtual
Deprecated:
To be removed after Cantera 2.3.

Reimplemented from SpeciesThermoInterpType.

Definition at line 161 of file ShomatePoly.h.

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

## ◆ 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
 h298 If 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 169 of file ShomatePoly.h.

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

## ◆ 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
 k Species k Hf298New Specify the new value of the Heat of Formation at 298K and 1 bar

Reimplemented from SpeciesThermoInterpType.

Definition at line 175 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.

Reimplemented from SpeciesThermoInterpType.

Definition at line 181 of file ShomatePoly.h.

References ShomatePoly::m_coeff.

Referenced by ShomatePoly2::resetHf298().

## ◆ m_coeff

 vector_fp m_coeff
protected

Array of coefficients.

Definition at line 187 of file ShomatePoly.h.

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