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

#include <ShomatePoly.h>

Inheritance diagram for ShomatePoly2:

Collaboration diagram for ShomatePoly2:

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

SpeciesThermoInterpType &	operator= (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:

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

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

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 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

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 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

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 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

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 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

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 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

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 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