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 ()
	Empty constructor.

	ShomatePoly (size_t n, doublereal tlow, doublereal thigh, doublereal pref, const doublereal *coeffs)
	Constructor used in templated instantiations.

	ShomatePoly (const ShomatePoly &b)
	copy constructor

ShomatePoly &	operator= (const ShomatePoly &b)
	Assignment operator.

virtual	~ShomatePoly ()
	Destructor.

virtual SpeciesThermoInterpType *	duplMyselfAsSpeciesThermoInterpType () const
	Duplicator from the base class.

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

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

virtual doublereal	refPressure () const
	Returns the reference pressure (Pa)

virtual int	reportType () const
	Returns an integer representing the type of parameterization.

virtual size_t	speciesIndex () const
	Returns an integer representing the species index.

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.

virtual void	updatePropertiesTemp (const doublereal temp, doublereal cp_R, doublereal h_RT, doublereal *s_R) const
	Compute the reference-state property of one species.

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, index.

virtual void	modifyParameters (doublereal *coeffs)
	Modify parameters for the standard state.

Protected Attributes
doublereal	m_lowT
	Minimum temperature for which the parameterization is valid (Kelvin)

doublereal	m_highT
	Maximum temperature for which the parameterization is valid (Kelvin)

doublereal	m_Pref
	Reference pressure (Pa)

vector_fp	m_coeff
	Array of coeffcients.

size_t	m_index
	Species Index.

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 60 of file ShomatePoly.h.

Constructor & Destructor Documentation

ShomatePoly ( )

inline

Empty constructor.

Definition at line 66 of file ShomatePoly.h.

Referenced by ShomatePoly::duplMyselfAsSpeciesThermoInterpType().

ShomatePoly	(	size_t	n,
		doublereal	tlow,
		doublereal	thigh,
		doublereal	pref,
		const doublereal *	coeffs
	)

inline

Constructor used in templated instantiations.

Parameters

n	Species index
tlow	Minimum temperature
thigh	Maximum temperature
pref	reference pressure (Pa).
coeffs	Vector of coefficients used to set the parameters for the standard state for species n. There are 7 coefficients for the Shomate polynomial: c[0] = \( A \) c[1] = \( B \) c[2] = \( C \) c[3] = \( D \) c[4] = \( E \) c[5] = \( F \) c[6] = \( G \)

See the class description for the polynomial representation of the thermo functions in terms of \( A, \dots, G \).

Definition at line 90 of file ShomatePoly.h.

References ShomatePoly::m_coeff.

ShomatePoly ( const ShomatePoly & b )

inline

copy constructor

Parameters

b	object to be copied

Definition at line 104 of file ShomatePoly.h.

References ShomatePoly::m_coeff.

virtual ~ShomatePoly ( )

inlinevirtual

Destructor.

Definition at line 134 of file ShomatePoly.h.

Member Function Documentation

ShomatePoly& operator= ( const ShomatePoly & b )

inline

Assignment operator.

Parameters

b

Definition at line 119 of file ShomatePoly.h.

References ShomatePoly::m_coeff, ShomatePoly::m_highT, ShomatePoly::m_index, ShomatePoly::m_lowT, and ShomatePoly::m_Pref.

virtual SpeciesThermoInterpType* duplMyselfAsSpeciesThermoInterpType ( ) const

inlinevirtual

Duplicator from the base class.

Implements SpeciesThermoInterpType.

Definition at line 138 of file ShomatePoly.h.

References ShomatePoly::ShomatePoly().

virtual doublereal minTemp ( ) const

inlinevirtual

Returns the minimum temperature that the thermo parameterization is valid.

Implements SpeciesThermoInterpType.

Definition at line 145 of file ShomatePoly.h.

References ShomatePoly::m_lowT.

virtual doublereal maxTemp ( ) const

inlinevirtual

Returns the maximum temperature that the thermo parameterization is valid.

Implements SpeciesThermoInterpType.

Definition at line 151 of file ShomatePoly.h.

References ShomatePoly::m_highT.

Referenced by ShomateThermo::modifyParams(), ShomateThermo::reportParams(), and ShomateThermo::update_one().

virtual doublereal refPressure ( ) const

inlinevirtual

Returns the reference pressure (Pa)

Implements SpeciesThermoInterpType.

Definition at line 156 of file ShomatePoly.h.

References ShomatePoly::m_Pref.

virtual int reportType ( ) const

inlinevirtual

Returns an integer representing the type of parameterization.

Implements SpeciesThermoInterpType.

Definition at line 161 of file ShomatePoly.h.

References SHOMATE.

virtual size_t speciesIndex ( ) const

inlinevirtual

Returns an integer representing the species index.

Implements SpeciesThermoInterpType.

Definition at line 166 of file ShomatePoly.h.

References ShomatePoly::m_index.

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.

tt is T/1000. m_t[0] = tt; m_t[1] = tt*tt; m_t[2] = m_t[1]*tt; m_t[3] = 1.0/m_t[1]; m_t[4] = log(tt); m_t[5] = 1.0/GasConstant; m_t[6] = 1.0/(GasConstant * T);

Parameters

tt	Vector of temperature polynomials
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 195 of file ShomatePoly.h.

References ckr::cp(), ShomatePoly::m_coeff, ShomatePoly::m_index, and Cantera::OneThird.

Referenced by ShomateThermo::update_one(), ShomatePoly2::updateProperties(), and ShomatePoly::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, Pref of one of the species. The species index is used to reference into the cp_R, h_RT, and s_R arrays.

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 242 of file ShomatePoly.h.

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

Referenced by ShomatePoly2::updatePropertiesTemp().

virtual void reportParameters	(	size_t &	n,
		int &	type,
		doublereal &	tlow,
		doublereal &	thigh,
		doublereal &	pref,
		doublereal *const	coeffs
	)		const

inlinevirtual

This utility function reports back the type of parameterization and all of the parameters for the species, index.

All parameters are output variables

Parameters

n	Species index
type	Integer type of the standard type
tlow	output - Minimum temperature
thigh	output - Maximum temperature
pref	output - reference pressure (Pa).
coeffs	Vector of coefficients used to set the parameters for the standard state.