Cantera  2.3.0
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members

An adsorbed surface species. More...

#include <AdsorbateThermo.h>

Inheritance diagram for Adsorbate:
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Collaboration diagram for Adsorbate:
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Public Member Functions

 Adsorbate ()
 Empty constructor. More...
 
 Adsorbate (double tlow, double thigh, double pref, const double *coeffs)
 Full Constructor. More...
 
virtual SpeciesThermoInterpTypeduplMyselfAsSpeciesThermoInterpType () 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)
 
SpeciesThermoInterpTypeoperator= (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
tlowoutput - Minimum temperature
thighoutput - Maximum temperature
prefoutput - reference pressure (Pa).
coeffsCoefficients 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
tempTemperature (Kelvin)
cp_RVector of Dimensionless heat capacities. (length m_kk).
h_RTVector of Dimensionless enthalpies. (length m_kk).
s_RVector 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
indexSpecies index
typeInteger type of the standard type
minTempoutput - Minimum temperature
maxTempoutput - Maximum temperature
refPressureoutput - reference pressure (Pa).
coeffsVector of coefficients used to set the parameters for the standard state.

Implements SpeciesThermoInterpType.

Definition at line 81 of file AdsorbateThermo.h.

Member Data Documentation

◆ m_freq

vector_fp m_freq
protected

array of vib frequencies

Definition at line 99 of file AdsorbateThermo.h.

Referenced by Adsorbate::Adsorbate().


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