An adsorbed surface species. More...

#include <AdsorbateThermo.h>

Inheritance diagram for Adsorbate:

Collaboration diagram for Adsorbate:

Public Member Functions
	Adsorbate ()
	Empty constructor. More...

	Adsorbate (double tlow, double thigh, double pref, const double *coeffs)
	Full Constructor. More...

virtual SpeciesThermoInterpType *	duplMyselfAsSpeciesThermoInterpType () const

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

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. More...

Public Member Functions inherited from SpeciesThermoInterpType
	SpeciesThermoInterpType (double tlow, double thigh, double pref)

	SpeciesThermoInterpType (const SpeciesThermoInterpType &b)

SpeciesThermoInterpType &	operator= (const SpeciesThermoInterpType &b)

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...

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...

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

Protected Member Functions
doublereal	_energy_RT (double T) const

doublereal	_free_energy_RT (double T) const

doublereal	_entropy_R (double T) const

Protected Attributes
vector_fp	m_freq
	array of vib frequencies More...

doublereal	m_be

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...

Detailed Description

An adsorbed surface species.

Attention: This class currently does not have any test cases or examples. Its implementation may be incomplete, and future changes to Cantera may unexpectedly cause this class to stop working. If you use this class, please consider contributing examples or test cases. In the absence of new tests or examples, this class may be deprecated and removed in a future version of Cantera. See https://github.com/Cantera/cantera/issues/267 for additional information.

This class is designed specifically for use by the class MultiSpeciesThermo. 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 38 of file AdsorbateThermo.h.

Constructor & Destructor Documentation

◆ Adsorbate() [1/2]

Adsorbate ( )

inline

Empty constructor.

Deprecated:: Default constructor to be removed after Cantera 2.3.

Definition at line 43 of file AdsorbateThermo.h.

References Cantera::warn_deprecated().

Referenced by Adsorbate::duplMyselfAsSpeciesThermoInterpType().

◆ Adsorbate() [2/2]

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

inline

Full Constructor.

Parameters

tlow	output - Minimum temperature
thigh	output - Maximum temperature
pref	output - reference pressure (Pa).
coeffs	Coefficients for the parameterization

Definition at line 55 of file AdsorbateThermo.h.

References Adsorbate::m_freq.

Member Function Documentation

◆ duplMyselfAsSpeciesThermoInterpType()

virtual SpeciesThermoInterpType* duplMyselfAsSpeciesThermoInterpType ( ) const

inlinevirtual

Deprecated:: To be removed after Cantera 2.3 for all classes derived from SpeciesThermoInterpType.

Implements SpeciesThermoInterpType.

Definition at line 64 of file AdsorbateThermo.h.

References Adsorbate::Adsorbate().

◆ reportType()

virtual int reportType ( ) const

inlinevirtual

Returns an integer representing the type of parameterization.

Implements SpeciesThermoInterpType.

Definition at line 68 of file AdsorbateThermo.h.

References ADSORBATE.

◆ 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).

Implements SpeciesThermoInterpType.

Definition at line 72 of file AdsorbateThermo.h.

◆ reportParameters()

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

inlinevirtual

This utility function reports back 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.