ShomateThermo Class Reference
[Managers for Calculating Reference-State Thermodynamics]

A species thermodynamic property manager for the Shomate polynomial parameterization. More...

#include <ShomateThermo.h>

Inheritance diagram for ShomateThermo:

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Collaboration diagram for ShomateThermo:

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List of all members.

Public Member Functions
	ShomateThermo ()
	constructor
virtual	~ShomateThermo ()
	destructor
	ShomateThermo (const ShomateThermo &right)
	Copy Constructor.
ShomateThermo &	operator= (const ShomateThermo &right)
	Assignment Operator.
virtual SpeciesThermo *	duplMyselfAsSpeciesThermo () const
	Duplication routine for objects which inherit from SpeciesThermo.
virtual void	install (string name, int index, int type, const doublereal *c, doublereal minTemp, doublereal maxTemp, doublereal refPressure)
	Install a new species thermodynamic property parameterization for one species using Shomate polynomials.
virtual void	install_STIT (SpeciesThermoInterpType *stit_ptr)
	Install a new species thermodynamic property parameterization for one species.
virtual void	update_one (int k, doublereal t, doublereal cp_R, doublereal h_RT, doublereal *s_R) const
	Like update(), but only updates the single species k.
virtual void	update (doublereal t, doublereal cp_R, doublereal h_RT, doublereal *s_R) const
	Compute the reference-state properties for all species.
virtual doublereal	minTemp (int k=-1) const
	Minimum temperature.
virtual doublereal	maxTemp (int k=-1) const
	Maximum temperature.
virtual doublereal	refPressure (int k=-1) const
	The reference-state pressure for species k.
virtual int	reportType (int index) const
	This utility function reports the type of parameterization used for the species with index number index.
virtual void	reportParams (int index, int &type, doublereal *const c, doublereal &minTemp, doublereal &maxTemp, doublereal &refPressure) const
virtual void	modifyParams (int index, doublereal *c)
	Modify parameters for the standard state.
virtual void	install (std::string name, int index, int type, const doublereal *c, doublereal minTemp, doublereal maxTemp, doublereal refPressure)=0
	Install a new species thermodynamic property parameterization for one species.
Public Attributes
const int	ID
	Initialized to the type of parameterization.
Protected Attributes
vector< vector< ShomatePoly > >	m_high
	Vector of vector of NasaPoly1's for the high temp region.
vector< vector< ShomatePoly > >	m_low
	Vector of vector of NasaPoly1's for the low temp region.
map< int, int >	m_index
	Map between the midpoint temperature, as an int, to the group number.
vector_fp	m_tmid
	Vector of log temperature limits.
doublereal	m_tlow_max
	Maximum value of the low temperature limit.
doublereal	m_thigh_min
	Minimum value of the high temperature limit.
vector_fp	m_tlow
	Vector of low temperature limits (species index).
vector_fp	m_thigh
	Vector of low temperature limits (species index).
doublereal	m_p0
	Reference pressure (Pa).
int	m_ngroups
	number of groups
vector_fp	m_t
	Vector of temperature polynomials.
map< int, int >	m_group_map
map< int, int >	m_posInGroup_map

Detailed Description

A species thermodynamic property manager for the Shomate polynomial parameterization.

This is the parameterization used in the NIST Chemistry WebBook (http://webbook.nist.gov/chemistry) The parameterization assumes there are two temperature regions each with its own Shomate polynomial representation, for each species in the phase.

$\tilde{c}_p^0(T) = A + B t + C t^2 + D t^3 + \frac{E}{t^2}$

$\tilde{h}^0(T) = A t + \frac{B t^2}{2} + \frac{C t^3}{3} + \frac{D t^4}{4} - \frac{E}{t} + F.$

$\tilde{s}^0(T) = A\ln t + B t + \frac{C t^2}{2} + \frac{D t^3}{3} - \frac{E}{2t^2} + G.$

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)
= temperature (K) / 1000.

Note, the polynomial data (i.e., A, ... , G) is entered in dimensional form.

This is in contrast to the NASA database polynomials which are entered in nondimensional form (i.e., NASA parameterizes C_p/R, while Shomate parameterizes C_p assuming units of J/gmol*K - and kJ/gmol*K for H). Note, also that the H - H_298.15 equation has units of kJ/gmol, because of the implicit integration of (t = T 1000), which provides a multiplier of 1000 to the Enthalpy equation.

Definition at line 64 of file ShomateThermo.h.

Constructor & Destructor Documentation

ShomateThermo ( ) [inline]

constructor

Definition at line 75 of file ShomateThermo.h.

References ShomateThermo::m_t.

Referenced by ShomateThermo::duplMyselfAsSpeciesThermo().

virtual ~ShomateThermo ( ) [inline, virtual]

destructor

Definition at line 84 of file ShomateThermo.h.

ShomateThermo ( const ShomateThermo & right ) [inline]

Copy Constructor.

Parameters:

right

Object to be copied

Definition at line 90 of file ShomateThermo.h.

References ShomateThermo::operator=().

Member Function Documentation

virtual SpeciesThermo* duplMyselfAsSpeciesThermo ( ) const [inline, virtual]

Duplication routine for objects which inherit from SpeciesThermo.

This virtual routine can be used to duplicate SpeciesThermo objects inherited from SpeciesThermo even if the application only has a pointer to SpeciesThermo to work with. ->commented out because we first need to add copy constructors and assignment operators to all of the derived classes.

Implements SpeciesThermo.

Definition at line 134 of file ShomateThermo.h.

References ShomateThermo::ShomateThermo().

virtual void install	(	std::string	name,
		int	index,
		int	type,
		const doublereal *	c,
		doublereal	minTemp,
		doublereal	maxTemp,
		doublereal	refPressure
	)			`[pure virtual, inherited]`

Install a new species thermodynamic property parameterization for one species.

Parameters:

	name	Name of the species
	index	The 'update' method will update the property values for this species at position i index in the property arrays.
	type	int flag specifying the type of parameterization to be installed.
	c	vector of coefficients for the parameterization. This vector is simply passed through to the parameterization constructor.
	minTemp	minimum temperature for which this parameterization is valid.
	maxTemp	maximum temperature for which this parameterization is valid.
	refPressure	standard-state pressure for this parameterization.

See also:: speciesThermoTypes.h

Implemented in GeneralSpeciesThermo, and SpeciesThermoDuo< T1, T2 >.

virtual void install	(	string	name,
		int	index,
		int	type,
		const doublereal *	c,
		doublereal	minTemp,
		doublereal	maxTemp,
		doublereal	refPressure
	)			`[inline, virtual]`

Install a new species thermodynamic property parameterization for one species using Shomate polynomials.

Two temperature regions are assumed.

Parameters:

	name	Name of the species
	index	Species index
	type	int flag specifying the type of parameterization to be installed.
	c	Vector of coefficients for the parameterization. There are 15 coefficients for the 2-zone Shomate polynomial. The first coefficient is the value of Tmid. The next 7 coefficients are the low temperature range Shomate coefficients. The last 7 are the high temperature range Shomate coefficients.
	minTemp	minimum temperature for which this parameterization is valid.
	maxTemp	maximum temperature for which this parameterization is valid.
	refPressure	standard-state pressure for this parameterization.

See also:: ShomatePoly; ShomatePoly2

Definition at line 165 of file ShomateThermo.h.

References Cantera::fp2str(), ShomateThermo::m_group_map, ShomateThermo::m_high, ShomateThermo::m_index, ShomateThermo::m_low, ShomateThermo::m_ngroups, ShomateThermo::m_p0, ShomateThermo::m_posInGroup_map, ShomateThermo::m_thigh, ShomateThermo::m_thigh_min, ShomateThermo::m_tlow, ShomateThermo::m_tlow_max, ShomateThermo::m_tmid, and Cantera::writelog().

virtual void install_STIT ( SpeciesThermoInterpType * stit_ptr ) [inline, virtual]

Install a new species thermodynamic property parameterization for one species.

Parameters:

stit_ptr

Pointer to the SpeciesThermoInterpType object This will set up the thermo for one species

Implements SpeciesThermo.

Definition at line 221 of file ShomateThermo.h.

virtual doublereal maxTemp ( int k = -1 ) const [inline, virtual]

Maximum temperature.

If no argument is supplied, this method returns the maximum temperature for which all parameterizations are valid. If an integer index k is supplied, then the value returned is the maximum temperature for parameterization k.

Parameters:

k

species index

Implements SpeciesThermo.

Definition at line 334 of file ShomateThermo.h.

References ShomateThermo::m_thigh, and ShomateThermo::m_thigh_min.

virtual doublereal minTemp ( int k = -1 ) const [inline, virtual]

Minimum temperature.

If no argument is supplied, this method returns the minimum temperature for which all parameterizations are valid. If an integer index k is supplied, then the value returned is the minimum temperature for species k in the phase.

Parameters:

k

Species index

Implements SpeciesThermo.

Definition at line 317 of file ShomateThermo.h.

References ShomateThermo::m_tlow, and ShomateThermo::m_tlow_max.

virtual void modifyParams	(	int	index,
		doublereal *	c
	)			`[inline, virtual]`

Modify parameters for the standard state.

Parameters:

	index	Species index
	c	Vector of coefficients used to set the parameters for the standard state.

Implements SpeciesThermo.

Definition at line 425 of file ShomateThermo.h.

References ShomateThermo::m_group_map, ShomateThermo::m_high, ShomateThermo::m_low, ShomateThermo::m_posInGroup_map, ShomatePoly::maxTemp(), ShomatePoly::modifyParameters(), ShomateThermo::reportType(), and SHOMATE.

ShomateThermo& operator= ( const ShomateThermo & right ) [inline]

Assignment Operator.

Parameters:

right

Object to be copied

Definition at line 104 of file ShomateThermo.h.

References ShomateThermo::m_group_map, ShomateThermo::m_high, ShomateThermo::m_index, ShomateThermo::m_low, ShomateThermo::m_ngroups, ShomateThermo::m_p0, ShomateThermo::m_posInGroup_map, ShomateThermo::m_t, ShomateThermo::m_thigh, ShomateThermo::m_thigh_min, ShomateThermo::m_tlow, ShomateThermo::m_tlow_max, and ShomateThermo::m_tmid.

Referenced by ShomateThermo::ShomateThermo().

virtual doublereal refPressure ( int k = -1 ) const [inline, virtual]

The reference-state pressure for species k.

returns the reference state pressure in Pascals for species k. If k is left out of the argument list, it returns the reference state pressure for the first species. Note that some SpeciesThermo implementations, such as those for ideal gases, require that all species in the same phase have the same reference state pressures.

Parameters:

k

species index

Implements SpeciesThermo.

Definition at line 354 of file ShomateThermo.h.

References ShomateThermo::m_p0.

virtual void reportParams	(	int	index,
		int &	type,
		doublereal *const	c,
		doublereal &	minTemp,
		doublereal &	maxTemp,
		doublereal &	refPressure
	)			const `[inline, virtual]`

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

Parameters:

	index	Species index
	type	Integer type of the standard type
	c	Vector of coefficients used to set the parameters for the standard state.
	minTemp	output - Minimum temperature
	maxTemp	output - Maximum temperature
	refPressure	output - reference pressure (Pa).

Implements SpeciesThermo.

Definition at line 380 of file ShomateThermo.h.

References ShomateThermo::m_group_map, ShomateThermo::m_high, ShomateThermo::m_low, ShomateThermo::m_posInGroup_map, ShomatePoly::maxTemp(), ShomatePoly::reportParameters(), ShomateThermo::reportType(), SHOMATE, and SHOMATE1.

virtual int reportType ( int index ) const [inline, virtual]

This utility function reports the type of parameterization used for the species with index number index.

Parameters:

index

Species index

Implements SpeciesThermo.

Definition at line 364 of file ShomateThermo.h.

References SHOMATE.

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

virtual void update	(	doublereal	t,
		doublereal *	cp_R,
		doublereal *	h_RT,
		doublereal *	s_R
	)			const `[inline, virtual]`

Compute the reference-state properties for all 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 each of the standard states.

Parameters:

	t	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 SpeciesThermo.

Definition at line 278 of file ShomateThermo.h.

References Cantera::GasConstant, ShomateThermo::m_high, ShomateThermo::m_low, ShomateThermo::m_ngroups, ShomateThermo::m_t, and ShomateThermo::m_tmid.

virtual void update_one	(	int	k,
		doublereal	t,
		doublereal *	cp_R,
		doublereal *	h_RT,
		doublereal *	s_R
	)			const `[inline, virtual]`

Like update(), but only updates the single species k.

Parameters:

	k	species index
	t	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 SpeciesThermo.

Definition at line 236 of file ShomateThermo.h.

References Cantera::GasConstant, ShomateThermo::m_group_map, ShomateThermo::m_high, ShomateThermo::m_low, ShomateThermo::m_posInGroup_map, ShomateThermo::m_t, ShomatePoly::maxTemp(), and ShomatePoly::updateProperties().

Member Data Documentation

const int ID

Initialized to the type of parameterization.

Note, this value is used in some template functions

Definition at line 72 of file ShomateThermo.h.

map<int, int> m_group_map [mutable, protected]

This map takes as its index, the species index in the phase. It returns the group index, where the temperature polynomials for that species are stored. group indecises start at 1, so a decrement is always performed to access vectors.

Definition at line 566 of file ShomateThermo.h.

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

vector<vector<ShomatePoly> > m_high [protected]

Vector of vector of NasaPoly1's for the high temp region.

This is the high temp region representation. The first Length is equal to the number of groups. The second vector is equal to the number of species in that particular group.

Definition at line 507 of file ShomateThermo.h.

Referenced by ShomateThermo::install(), ShomateThermo::modifyParams(), ShomateThermo::operator=(), ShomateThermo::reportParams(), ShomateThermo::update(), and ShomateThermo::update_one().

map<int, int> m_index [protected]

Map between the midpoint temperature, as an int, to the group number.

Length is equal to the number of groups. Only used in the setup.

Definition at line 522 of file ShomateThermo.h.

Referenced by ShomateThermo::install(), and ShomateThermo::operator=().

vector<vector<ShomatePoly> > m_low [protected]

Vector of vector of NasaPoly1's for the low temp region.

This is the low temp region representation. The first Length is equal to the number of groups. The second vector is equal to the number of species in that particular group.

Definition at line 516 of file ShomateThermo.h.

Referenced by ShomateThermo::install(), ShomateThermo::modifyParams(), ShomateThermo::operator=(), ShomateThermo::reportParams(), ShomateThermo::update(), and ShomateThermo::update_one().

int m_ngroups [protected]

number of groups

Definition at line 555 of file ShomateThermo.h.

Referenced by ShomateThermo::install(), ShomateThermo::operator=(), and ShomateThermo::update().

doublereal m_p0 [protected]

Reference pressure (Pa).

all species must have the same reference pressure.

Definition at line 552 of file ShomateThermo.h.

Referenced by ShomateThermo::install(), ShomateThermo::operator=(), and ShomateThermo::refPressure().

map<int, int> m_posInGroup_map [mutable, protected]

This map takes as its index, the species index in the phase. It returns the position index within the group, where the temperature polynomials for that species are storred.

Definition at line 573 of file ShomateThermo.h.

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