The Mu0Poly class implements an interpolation of the Gibbs free energy based on a piecewise constant heat capacity approximation. More...

#include <Mu0Poly.h>

Inheritance diagram for Mu0Poly:

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Collaboration diagram for Mu0Poly:

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Public Member Functions
	Mu0Poly (double tlow, double thigh, double pref, const double *coeffs)
	Constructor with all input data. More...

void	setParameters (double h0, const std::map< double, double > &T_mu)
	Set parameters for \( \mu^o(T) \). More...

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

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	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...

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
size_t	m_numIntervals
	Number of intervals in the interpolating linear approximation. More...

doublereal	m_H298
	Value of the enthalpy at T = 298.15. More...

vector_fp	m_t0_int
	Points at which the standard state chemical potential are given. More...

vector_fp	m_mu0_R_int
	Mu0's are primary input data. More...

vector_fp	m_h0_R_int
	Dimensionless Enthalpies at the temperature points. More...

vector_fp	m_s0_R_int
	Entropy at the points. More...

vector_fp	m_cp0_R_int
	Heat capacity at the points. 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

Detailed Description

The Mu0Poly class implements an interpolation of the Gibbs free energy based on a piecewise constant heat capacity approximation.

The Mu0Poly class implements a piecewise constant heat capacity approximation. of the standard state chemical potential of one species at a single reference pressure. The chemical potential is input as a series of ( \(T\), \( \mu^o(T)\)) values. The first temperature is assumed to be equal to 298.15 K; however, this may be relaxed in the future. This information, and an assumption of a constant heat capacity within each interval is enough to calculate all thermodynamic functions.

The piece-wise constant heat capacity is calculated from the change in the chemical potential over each interval. Once the heat capacity is known, the other thermodynamic functions may be determined. The basic equation for going from temperature point 1 to temperature point 2 are as follows for \( T \), \( T_1 <= T <= T_2 \)

\[ \mu^o(T_1) = h^o(T_1) - T_1 * s^o(T_1) \]

\[ \mu^o(T_2) - \mu^o(T_1) = Cp^o(T_1)(T_2 - T_1) - Cp^o(T_1)(T_2)ln(\frac{T_2}{T_1}) - s^o(T_1)(T_2 - T_1) \]

\[ s^o(T_2) = s^o(T_1) + Cp^o(T_1)ln(\frac{T_2}{T_1}) \]

\[ h^o(T_2) = h^o(T_1) + Cp^o(T_1)(T_2 - T_1) \]

Within each interval the following relations are used. For \( T \), \( T_1 <= T <= T_2 \)

\[ \mu^o(T) = \mu^o(T_1) + Cp^o(T_1)(T - T_1) - Cp^o(T_1)(T_2)ln(\frac{T}{T_1}) - s^o(T_1)(T - T_1) \]

\[ s^o(T) = s^o(T_1) + Cp^o(T_1)ln(\frac{T}{T_1}) \]

\[ h^o(T) = h^o(T_1) + Cp^o(T_1)(T - T_1) \]

Notes about temperature interpolation for \( T < T_1 \) and \( T > T_{npoints} \): These are achieved by assuming a constant heat capacity equal to the value in the closest temperature interval. No error is thrown.

Note: In the future, a better assumption about the heat capacity may be employed, so that it can be continuous.

Definition at line 74 of file Mu0Poly.h.

Constructor & Destructor Documentation

◆ Mu0Poly() [1/2]

Mu0Poly ( )

Definition at line 21 of file Mu0Poly.cpp.

◆ Mu0Poly() [2/2]

Mu0Poly	(	double	tlow,
		double	thigh,
		double	pref,
		const double *	coeffs
	)

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 for species n. There are \( 2+npoints*2 \) coefficients, where \( npoints \) are the number of temperature points. Their identity is further broken down: coeffs[0] = number of points (integer) coeffs[1] = \( h^o(298.15 K) \) (J/kmol) coeffs[2] = \( T_1 \) (Kelvin) coeffs[3] = \( \mu^o(T_1) \) (J/kmol) coeffs[4] = \( T_2 \) (Kelvin) coeffs[5] = \( \mu^o(T_2) \) (J/kmol) coeffs[6] = \( T_3 \) (Kelvin) coeffs[7] = \( \mu^o(T_3) \) (J/kmol) ........

Definition at line 28 of file Mu0Poly.cpp.

References Mu0Poly::setParameters().

Member Function Documentation

◆ setParameters()

void setParameters	(	double	h0,
		const std::map< double, double > &	T_mu
	)

Set parameters for \( \mu^o(T) \).

Calculates and stores the piecewise linear approximation to the thermodynamic functions.

Parameters

h0	Enthalpy at the reference temperature of 298.15 K [J/kmol]
T_mu	Map with temperature [K] as the keys and the Gibbs free energy [J/kmol] as the values. Must contain one point at 298.15 K.

Definition at line 41 of file Mu0Poly.cpp.

References Cantera::GasConstant, Mu0Poly::m_H298, Mu0Poly::m_numIntervals, and Cantera::npos.

Referenced by Mu0Poly::Mu0Poly().

◆ reportType()

virtual int reportType ( ) const

inlinevirtual

Returns an integer representing the type of parameterization.

Reimplemented from SpeciesThermoInterpType.

Definition at line 113 of file Mu0Poly.h.

References MU0_INTERP.

◆ updateProperties()

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

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).

Temperature Polynomial: tt[0] = temp (Kelvin)

Reimplemented from SpeciesThermoInterpType.

Definition at line 108 of file Mu0Poly.cpp.

References Mu0Poly::m_numIntervals.

◆ updatePropertiesTemp()

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

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 127 of file Mu0Poly.cpp.

◆ nCoeffs()

size_t nCoeffs ( ) const

virtual

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

Reimplemented from SpeciesThermoInterpType.

Definition at line 135 of file Mu0Poly.cpp.

References Mu0Poly::m_numIntervals.

◆ reportParameters()

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

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 140 of file Mu0Poly.cpp.

◆ getParameters()

void getParameters ( AnyMap & thermo ) const

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 160 of file Mu0Poly.cpp.

References Cantera::GasConstant, AnyMap::getBool(), SpeciesThermoInterpType::getParameters(), Mu0Poly::m_H298, Mu0Poly::m_mu0_R_int, Mu0Poly::m_numIntervals, and Mu0Poly::m_t0_int.

Member Data Documentation

◆ m_numIntervals

size_t m_numIntervals

protected

Number of intervals in the interpolating linear approximation.

Number of points is one more than the number of intervals.

Definition at line 144 of file Mu0Poly.h.

Referenced by Mu0Poly::getParameters(), Mu0Poly::nCoeffs(), Mu0Poly::setParameters(), and Mu0Poly::updateProperties().

◆ m_H298

doublereal m_H298

protected

Value of the enthalpy at T = 298.15.

This value is tied to the Heat of formation of the species at 298.15.

Definition at line 148 of file Mu0Poly.h.

Referenced by Mu0Poly::getParameters(), and Mu0Poly::setParameters().

◆ m_t0_int

vector_fp m_t0_int

protected

Points at which the standard state chemical potential are given.

Definition at line 151 of file Mu0Poly.h.

Referenced by Mu0Poly::getParameters().

◆ m_mu0_R_int

vector_fp m_mu0_R_int

protected

Mu0's are primary input data.

They aren't strictly needed, but are kept here for convenience.

Definition at line 155 of file Mu0Poly.h.

Referenced by Mu0Poly::getParameters().

◆ m_h0_R_int

vector_fp m_h0_R_int

protected

Dimensionless Enthalpies at the temperature points.

Definition at line 158 of file Mu0Poly.h.

◆ m_s0_R_int

vector_fp m_s0_R_int

protected

Entropy at the points.

Definition at line 161 of file Mu0Poly.h.

◆ m_cp0_R_int

vector_fp m_cp0_R_int

protected

Heat capacity at the points.

Definition at line 164 of file Mu0Poly.h.

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

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Mu0Poly() [1/2]

◆ Mu0Poly() [2/2]

Member Function Documentation

◆ setParameters()

◆ reportType()

◆ updateProperties()

◆ updatePropertiesTemp()

◆ nCoeffs()

◆ reportParameters()

◆ getParameters()

Member Data Documentation

◆ m_numIntervals

◆ m_H298

◆ m_t0_int

◆ m_mu0_R_int

◆ m_h0_R_int

◆ m_s0_R_int

◆ m_cp0_R_int