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

#include <ShomatePoly.h>

Inheritance diagram for ShomatePoly:

Collaboration diagram for ShomatePoly:

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

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 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:

\( \tilde{c}_p^0(T)\) = 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 (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

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 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

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 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

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 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

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 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

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 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