Cantera 2.6.0

Public Member Functions | Protected Attributes | List of all members
ShomatePoly2 Class Reference
Models of Phases of Matter » Thermodynamic Properties » Species Reference-State Thermodynamic Properties

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

`#include <ShomatePoly.h>`

Inheritance diagram for ShomatePoly2:
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Collaboration diagram for ShomatePoly2:
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## Public Member Functions
| ShomatePoly2 (double tlow, double thigh, double pref, const double *coeffs)
| Constructor with all input data. More...
virtual void | setMinTemp (double Tmin)
| Set the minimum temperature at which the thermo parameterization is valid. More...
virtual void | setMaxTemp (double Tmax)
| Set the maximum temperature at which the thermo parameterization is valid. More...
virtual void | setRefPressure (double Pref)
| Set the reference pressure [Pa]. More...
void | setParameters (double Tmid, const vector_fp &low, const vector_fp &high)
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 size_t | nCoeffs () const
| This utility function returns the number of coefficients for a given type of species parameterization. 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 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. 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
SpeciesThermoInterpType & | operator= (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 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 size_t | nCoeffs () const
| This utility function returns the number of coefficients for a given type of species parameterization. More...
virtual void | reportParameters (size_t &index, int &type, doublereal &minTemp, doublereal &maxTemp, doublereal &refPressure, doublereal *const coeffs) const
| This utility function returns the type of parameterization and all of the parameters for the species. More...
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. 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...
const AnyMap & | input () const
| Access input data associated with the species thermo definition. More...
AnyMap & | input ()

## Protected Attributes
doublereal | m_midT
| Midrange temperature (kelvin) More...
ShomatePoly | msp_low
| Shomate polynomial for the low temperature region. More...
ShomatePoly | msp_high
| Shomate polynomial for the high temperature region. More...
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...
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. More...

## 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 236 of file ShomatePoly.h.

## Constructor & Destructor Documentation

## ◆ ShomatePoly2() [1/2]

ShomatePoly2 | ( |  | ) |
| inline

Definition at line 239 of file ShomatePoly.h.

## ◆ ShomatePoly2() [2/2]

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

Constructor with all input data.

Parameters

  tlow | Minimum temperature
  thigh | Maximum temperature
  pref | reference pressure (Pa).
  coeffs | Vector of coefficients used to set the parameters for the standard state. [Tmid, 7 low-T coeffs, 7 high-T coeffs]

Definition at line 249 of file ShomatePoly.h.

## Member Function Documentation

## ◆ setMinTemp()

virtual void setMinTemp | ( | double | Tmin | ) |
| inline virtual

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

Reimplemented from SpeciesThermoInterpType.

Definition at line 257 of file ShomatePoly.h.

References ShomatePoly2::msp_low, and SpeciesThermoInterpType::setMinTemp().

## ◆ setMaxTemp()

virtual void setMaxTemp | ( | double | Tmax | ) |
| inline virtual

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

Reimplemented from SpeciesThermoInterpType.

Definition at line 262 of file ShomatePoly.h.

References ShomatePoly2::msp_high, and SpeciesThermoInterpType::setMaxTemp().

## ◆ setRefPressure()

virtual void setRefPressure | ( | double | Pref | ) |
| inline virtual

Set the reference pressure [Pa].

Reimplemented from SpeciesThermoInterpType.

Definition at line 267 of file ShomatePoly.h.

References ShomatePoly2::msp_high, ShomatePoly2::msp_low, and SpeciesThermoInterpType::setRefPressure().

## ◆ setParameters()

void setParameters | ( | double | Tmid,
|  | const vector_fp & | low,
|  | const vector_fp & | high
| ) |  |
| inline

Parameters

  Tmid | Temperature [K] at the boundary between the low and high temperature polynomials
  low | Vector of 7 coefficients for the low temperature polynomial
  high | Vector of 7 coefficients for the high temperature polynomial

Definition at line 279 of file ShomatePoly.h.

References ShomatePoly2::m_midT, ShomatePoly2::msp_high, ShomatePoly2::msp_low, SpeciesThermoInterpType::setMaxTemp(), SpeciesThermoInterpType::setMinTemp(), and ShomatePoly::setParameters().

## ◆ reportType()

virtual int reportType | ( |  | ) | const
| inline virtual

Returns an integer representing the type of parameterization.

Reimplemented from SpeciesThermoInterpType.

Definition at line 287 of file ShomatePoly.h.

References SHOMATE2.

## ◆ temperaturePolySize()

virtual size_t temperaturePolySize | ( |  | ) | const
| inline virtual

Number of terms in the temperature polynomial for this parameterization.

Reimplemented from SpeciesThermoInterpType.

Definition at line 291 of file ShomatePoly.h.

## ◆ updateTemperaturePoly()

virtual void updateTemperaturePoly | ( | double | T,
|  | double * | T_poly
| ) |  | const
| inline virtual

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

Reimplemented from SpeciesThermoInterpType.

Definition at line 293 of file ShomatePoly.h.

## ◆ updateProperties()

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

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 298 of file ShomatePoly.h.

## ◆ updatePropertiesTemp()

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

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).

Reimplemented from SpeciesThermoInterpType.

Definition at line 309 of file ShomatePoly.h.

References ShomatePoly2::m_midT, ShomatePoly2::msp_high, ShomatePoly2::msp_low, and ShomatePoly::updatePropertiesTemp().

## ◆ nCoeffs()

virtual size_t nCoeffs | ( |  | ) | const
| inline virtual

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

Reimplemented from SpeciesThermoInterpType.

Definition at line 320 of file ShomatePoly.h.

## ◆ reportParameters()

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

This utility function returns 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.

Reimplemented from SpeciesThermoInterpType.

Definition at line 322 of file ShomatePoly.h.

## ◆ getParameters()

virtual void getParameters | ( | AnyMap & | thermo | ) | const
| inline virtual

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 331 of file ShomatePoly.h.

References ShomatePoly::getParameters(), SpeciesThermoInterpType::getParameters(), SpeciesThermoInterpType::m_highT, SpeciesThermoInterpType::m_lowT, ShomatePoly2::m_midT, ShomatePoly2::msp_high, and ShomatePoly2::msp_low.

## ◆ reportHf298()

virtual doublereal reportHf298 | ( | doublereal *const | h298 = `0` | ) | const
| inline 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

  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 341 of file ShomatePoly.h.

References ShomatePoly2::m_midT, ShomatePoly2::msp_high, ShomatePoly2::msp_low, and ShomatePoly::reportHf298().

Referenced by ShomatePoly2::modifyOneHf298().

## ◆ modifyOneHf298()

virtual void modifyOneHf298 | ( | const size_t | k,
|  | const doublereal | Hf298New
| ) |  |
| inline virtual

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 354 of file ShomatePoly.h.

References ShomatePoly::modifyOneHf298(), ShomatePoly2::msp_high, ShomatePoly2::msp_low, ShomatePoly::reportHf298(), and ShomatePoly2::reportHf298().

## ◆ resetHf298()

virtual void resetHf298 | ( |  | ) |
| inline virtual

Restore the original heat of formation for this species.

Resets changes made by modifyOneHf298().

Reimplemented from SpeciesThermoInterpType.

Definition at line 365 of file ShomatePoly.h.

References ShomatePoly2::msp_high, ShomatePoly2::msp_low, and ShomatePoly::resetHf298().

## Member Data Documentation

## ◆ m_midT

doublereal m_midT
| protected

Midrange temperature (kelvin)

Definition at line 372 of file ShomatePoly.h.

Referenced by ShomatePoly2::getParameters(), ShomatePoly2::reportHf298(), ShomatePoly2::setParameters(), and ShomatePoly2::updatePropertiesTemp().

## ◆ msp_low

ShomatePoly msp_low
| protected

Shomate polynomial for the low temperature region.

Definition at line 374 of file ShomatePoly.h.

Referenced by ShomatePoly2::getParameters(), ShomatePoly2::modifyOneHf298(), ShomatePoly2::reportHf298(), ShomatePoly2::resetHf298(), ShomatePoly2::setMinTemp(), ShomatePoly2::setParameters(), ShomatePoly2::setRefPressure(), and ShomatePoly2::updatePropertiesTemp().

## ◆ msp_high

ShomatePoly msp_high
| protected

Shomate polynomial for the high temperature region.

Definition at line 376 of file ShomatePoly.h.

Referenced by ShomatePoly2::getParameters(), ShomatePoly2::modifyOneHf298(), ShomatePoly2::reportHf298(), ShomatePoly2::resetHf298(), ShomatePoly2::setMaxTemp(), ShomatePoly2::setParameters(), ShomatePoly2::setRefPressure(), and ShomatePoly2::updatePropertiesTemp().

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

- ShomatePoly.h