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

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 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 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

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...
 

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:

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).

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 225 of file ShomatePoly.h.

Constructor & Destructor Documentation

◆ ShomatePoly2()

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 238 of file ShomatePoly.h.

Member Function Documentation

◆ setMinTemp()

virtual void setMinTemp ( double  Tmin)
inlinevirtual

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

Reimplemented from SpeciesThermoInterpType.

Definition at line 246 of file ShomatePoly.h.

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

◆ setMaxTemp()

virtual void setMaxTemp ( double  Tmax)
inlinevirtual

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

Reimplemented from SpeciesThermoInterpType.

Definition at line 251 of file ShomatePoly.h.

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

◆ setRefPressure()

virtual void setRefPressure ( double  Pref)
inlinevirtual

Set the reference pressure [Pa].

Reimplemented from SpeciesThermoInterpType.

Definition at line 256 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
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 268 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
inlinevirtual

Returns an integer representing the type of parameterization.

Reimplemented from SpeciesThermoInterpType.

Definition at line 276 of file ShomatePoly.h.

References SHOMATE2.

◆ temperaturePolySize()

virtual size_t temperaturePolySize ( ) const
inlinevirtual

Number of terms in the temperature polynomial for this parameterization.

Reimplemented from SpeciesThermoInterpType.

Definition at line 280 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 282 of file ShomatePoly.h.

◆ 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 287 of file ShomatePoly.h.

◆ 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 298 of file ShomatePoly.h.

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

◆ nCoeffs()

virtual size_t nCoeffs ( ) const
inlinevirtual

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

Reimplemented from SpeciesThermoInterpType.

Definition at line 309 of file ShomatePoly.h.

◆ 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 311 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 320 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 
)
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 333 of file ShomatePoly.h.

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

◆ 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 344 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 351 of file ShomatePoly.h.

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

◆ msp_low

ShomatePoly msp_low
protected

◆ msp_high

ShomatePoly msp_high
protected

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