The NASA polynomial parameterization for two temperature ranges. More...

#include <NasaPoly2.h>

Inheritance diagram for NasaPoly2:

Collaboration diagram for NasaPoly2:

Public Member Functions
	NasaPoly2 (doublereal tlow, doublereal thigh, doublereal pref, const doublereal *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...

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...

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

size_t	nCoeffs () const
	This utility function returns the number of coefficients for a given type of species parameterization. More...

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...

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...

void	resetHf298 ()
	Restore the original heat of formation for this species. More...

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...

void	validate (const std::string &name)
	Check for problems with the parameterization, and generate warnings or throw and exception if any are found. 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...

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...

const AnyMap &	input () const
	Access input data associated with the species thermo definition. More...

AnyMap &	input ()

Protected Attributes
doublereal	m_midT
	Midrange temperature. More...

NasaPoly1	mnp_low
	NasaPoly1 object for the low temperature region. More...

NasaPoly1	mnp_high
	NasaPoly1 object 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...

AnyMap	m_input

Additional Inherited Members

Detailed Description

The NASA polynomial parameterization for two temperature ranges.

This parameterization expresses the heat capacity as a fourth-order polynomial. Note that this is the form used in the 1971 NASA equilibrium program and by the Chemkin software package, but differs from the form used in the more recent NASA equilibrium program.

Seven coefficients \((a_0,\dots,a_6)\) are used to represent \( c_p^0(T)\), \( h^0(T)\), and \( s^0(T) \) as polynomials in \( T \) :

\[ \frac{c_p(T)}{R} = a_0 + a_1 T + a_2 T^2 + a_3 T^3 + a_4 T^4 \]

\[ \frac{h^0(T)}{RT} = a_0 + \frac{a_1}{2} T + \frac{a_2}{3} T^2 + \frac{a_3}{4} T^3 + \frac{a_4}{5} T^4 + \frac{a_5}{T}. \]

\[ \frac{s^0(T)}{R} = a_0\ln T + a_1 T + \frac{a_2}{2} T^2 + \frac{a_3}{3} T^3 + \frac{a_4}{4} T^4 + a_6. \]

This class is designed specifically for use by the class MultiSpeciesThermo.

Definition at line 48 of file NasaPoly2.h.

Constructor & Destructor Documentation

◆ NasaPoly2() [1/2]

NasaPoly2 ( )

Definition at line 11 of file NasaPoly2.cpp.

◆ NasaPoly2() [2/2]

NasaPoly2	(	doublereal	tlow,
		doublereal	thigh,
		doublereal	pref,
		const doublereal *	coeffs
	)

inline

Constructor with all input data.

Parameters

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 [Tmid, 7 high-T coeffs, 7 low-T coeffs]. This is the coefficient order used in the standard NASA format.

Definition at line 63 of file NasaPoly2.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 71 of file NasaPoly2.h.

References NasaPoly2::mnp_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 76 of file NasaPoly2.h.

References NasaPoly2::mnp_high, and SpeciesThermoInterpType::setMaxTemp().

◆ setRefPressure()

virtual void setRefPressure ( double Pref )

inlinevirtual

Set the reference pressure [Pa].

Reimplemented from SpeciesThermoInterpType.

Definition at line 81 of file NasaPoly2.h.

References NasaPoly2::mnp_high, NasaPoly2::mnp_low, and SpeciesThermoInterpType::setRefPressure().

◆ setParameters()

void setParameters	(	double	Tmid,
		const vector_fp &	low,
		const vector_fp &	high
	)

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 16 of file NasaPoly2.cpp.

◆ reportType()

virtual int reportType ( ) const

inlinevirtual

Returns an integer representing the type of parameterization.

Reimplemented from SpeciesThermoInterpType.

Definition at line 95 of file NasaPoly2.h.

References NASA2.

◆ temperaturePolySize()

virtual size_t temperaturePolySize ( ) const

inlinevirtual

Number of terms in the temperature polynomial for this parameterization.

Reimplemented from SpeciesThermoInterpType.

Definition at line 99 of file NasaPoly2.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 101 of file NasaPoly2.h.

◆ updateProperties()

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).

Temperature Polynomial: tt[0] = t; tt[1] = t*t; tt[2] = m_t[1]*t; tt[3] = m_t[2]*t; tt[4] = 1.0/t; tt[5] = std::log(t);

Reimplemented from SpeciesThermoInterpType.

Definition at line 106 of file NasaPoly2.h.

References NasaPoly2::m_midT, NasaPoly2::mnp_high, NasaPoly2::mnp_low, and NasaPoly1::updateProperties().

◆ updatePropertiesTemp()

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 115 of file NasaPoly2.h.

References NasaPoly2::m_midT, NasaPoly2::mnp_high, NasaPoly2::mnp_low, and NasaPoly1::updatePropertiesTemp().

◆ nCoeffs()

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 126 of file NasaPoly2.h.

◆ reportParameters()

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 128 of file NasaPoly2.h.

◆ 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 25 of file NasaPoly2.cpp.

◆ reportHf298()

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 139 of file NasaPoly2.h.

References NasaPoly2::m_midT, NasaPoly2::mnp_high, NasaPoly2::mnp_low, and NasaPoly1::reportHf298().

Referenced by NasaPoly2::modifyOneHf298().

◆ resetHf298()

void resetHf298 ( )

inlinevirtual

Restore the original heat of formation for this species.

Resets changes made by modifyOneHf298().

Reimplemented from SpeciesThermoInterpType.

Definition at line 152 of file NasaPoly2.h.

References NasaPoly2::mnp_high, NasaPoly2::mnp_low, and NasaPoly1::resetHf298().

◆ modifyOneHf298()

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