An adsorbed surface species. More...

#include <AdsorbateThermo.h>

Inheritance diagram for Adsorbate:

Collaboration diagram for Adsorbate:

Public Member Functions
	Adsorbate ()
	Empty constructor.

	Adsorbate (size_t n, doublereal tlow, doublereal thigh, doublereal pref, const doublereal *coeffs)
	Full Constructor.

	Adsorbate (const Adsorbate &b)
	Copy Constructor.

virtual	~Adsorbate ()
	destructor

virtual SpeciesThermoInterpType *	duplMyselfAsSpeciesThermoInterpType () const
	duplicator

virtual void	install (std::string name, size_t index, int type, const doublereal *c, doublereal minTemp, doublereal maxTemp, doublereal refPressure)

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.

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

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.

virtual void	updateProperties (const doublereal tempPoly, doublereal cp_R, doublereal h_RT, doublereal s_R) const
	Update the properties for this species, given a temperature polynomial.

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

Protected Member Functions
doublereal	_energy_RT (double T) const

doublereal	_free_energy_RT (double T) const

doublereal	_entropy_R (double T) const

Protected Attributes
doublereal	m_lowT
	lowest valid temperature

doublereal	m_highT
	Highest valid temperature.

doublereal	m_Pref
	Reference state pressure.

size_t	m_index
	species index

size_t	m_nFreqs

vector_fp	m_freq
	array of vib frequencies

doublereal	m_be

Detailed Description

An adsorbed surface species.

This class is designed specifically for use by the class GeneralSpeciesThermo. It implements a model for the thermodynamic properties of a molecule that can be modeled as a set of independent quantum harmonic oscillators.

Definition at line 31 of file AdsorbateThermo.h.

Constructor & Destructor Documentation

Adsorbate ( )

inline

Empty constructor.

Definition at line 37 of file AdsorbateThermo.h.

Referenced by Adsorbate::duplMyselfAsSpeciesThermoInterpType().

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

inline

Full Constructor.

Parameters

n	Species index
tlow	output - Minimum temperature
thigh	output - Maximum temperature
pref	output - reference pressure (Pa).

Definition at line 52 of file AdsorbateThermo.h.

References Adsorbate::m_freq.

Adsorbate ( const Adsorbate & b )

inline

Copy Constructor.

Definition at line 63 of file AdsorbateThermo.h.

References Adsorbate::m_freq.

virtual ~Adsorbate ( )

inlinevirtual

destructor

Definition at line 75 of file AdsorbateThermo.h.

Member Function Documentation

virtual SpeciesThermoInterpType* duplMyselfAsSpeciesThermoInterpType ( ) const

inlinevirtual

duplicator

Implements SpeciesThermoInterpType.

Definition at line 79 of file AdsorbateThermo.h.

References Adsorbate::Adsorbate().

virtual doublereal minTemp ( ) const

inlinevirtual

Returns the minimum temperature that the thermo parameterization is valid.

Implements SpeciesThermoInterpType.

Definition at line 102 of file AdsorbateThermo.h.

References Adsorbate::m_lowT.

virtual doublereal maxTemp ( ) const

inlinevirtual

Returns the maximum temperature that the thermo parameterization is valid.

Implements SpeciesThermoInterpType.

Definition at line 108 of file AdsorbateThermo.h.

References Adsorbate::m_highT.

virtual doublereal refPressure ( ) const

inlinevirtual

Returns the reference pressure (Pa)

Implements SpeciesThermoInterpType.

Definition at line 113 of file AdsorbateThermo.h.

References Cantera::OneAtm.

virtual int reportType ( ) const

inlinevirtual

Returns an integer representing the type of parameterization.

Implements SpeciesThermoInterpType.

Definition at line 118 of file AdsorbateThermo.h.

References ADSORBATE.

virtual size_t speciesIndex ( ) const

inlinevirtual

Returns an integer representing the species index.

Implements SpeciesThermoInterpType.

Definition at line 123 of file AdsorbateThermo.h.

References Adsorbate::m_index.

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 144 of file AdsorbateThermo.h.

References Adsorbate::m_index.

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.

Implements SpeciesThermoInterpType.

Definition at line 168 of file AdsorbateThermo.h.

References ADSORBATE, Adsorbate::m_freq, Adsorbate::m_highT, Adsorbate::m_index, Adsorbate::m_lowT, and Adsorbate::m_Pref.

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

virtualinherited

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

tempPoly	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 in ShomatePoly2, STITbyPDSS, ShomatePoly, NasaPoly2, NasaPoly1, Mu0Poly, Nasa9PolyMultiTempRegion, Nasa9Poly1, and ConstCpPoly.

Definition at line 23 of file SpeciesThermoInterpType.cpp.

References SpeciesThermoInterpType::updatePropertiesTemp().

virtual void modifyParameters ( doublereal * coeffs )

inlinevirtualinherited

Modify parameters for the standard state.

Parameters

coeffs Vector of coefficients used to set the parameters for the standard state.

Reimplemented in ShomatePoly2, STITbyPDSS, ShomatePoly, NasaPoly1, Nasa9PolyMultiTempRegion, Nasa9Poly1, Mu0Poly, and ConstCpPoly.

Definition at line 262 of file SpeciesThermoInterpType.h.

Referenced by GeneralSpeciesThermo::modifyParams().