Cantera  2.1.2
Public Member Functions | Protected Attributes | Private Member Functions | List of all members

The Mu0Poly class implements an interpolation of the Gibbs free energy based on a piecewise constant heat capacity approximation. More...

#include <Mu0Poly.h>

Inheritance diagram for Mu0Poly:
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Collaboration diagram for Mu0Poly:
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Public Member Functions

 Mu0Poly ()
 Constructor. More...
 
 Mu0Poly (size_t n, doublereal tlow, doublereal thigh, doublereal pref, const doublereal *coeffs)
 Constructor used in templated instantiations. More...
 
 Mu0Poly (const Mu0Poly &)
 Copy constructor. More...
 
Mu0Polyoperator= (const Mu0Poly &)
 Assignment operator. More...
 
virtual SpeciesThermoInterpTypeduplMyselfAsSpeciesThermoInterpType () const
 duplicator More...
 
virtual int reportType () const
 Returns an integer representing the type of parameterization. More...
 
virtual void updateProperties (const doublereal *tPoly, doublereal *cp_R, doublereal *h_RT, doublereal *s_R) const
 Update the properties for this species, given a temperature polynomial. More...
 
virtual void updatePropertiesTemp (const doublereal temp, doublereal *cp_R, doublereal *h_RT, doublereal *s_R) const
 Compute the reference-state property of one species. More...
 
virtual void reportParameters (size_t &n, int &type, doublereal &tlow, doublereal &thigh, doublereal &pref, doublereal *const coeffs) const
 
virtual void modifyParameters (doublereal *coeffs)
 Modify parameters for the standard state. More...
 
- Public Member Functions inherited from SpeciesThermoInterpType
 SpeciesThermoInterpType ()
 Constructor. More...
 
 SpeciesThermoInterpType (size_t n, doublereal tlow, doublereal thigh, doublereal pref)
 Constructor. More...
 
virtual ~SpeciesThermoInterpType ()
 Destructor. More...
 
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 size_t speciesIndex () const
 Returns an integer representing the species index. More...
 

Protected Attributes

size_t m_numIntervals
 Number of intervals in the interpolating linear approximation. More...
 
doublereal m_H298
 Value of the enthalpy at T = 298.15. More...
 
vector_fp m_t0_int
 Points at which the standard state chemical potential are given. More...
 
vector_fp m_mu0_R_int
 Mu0's are primary input data. More...
 
vector_fp m_h0_R_int
 Dimensionless Enthalpies at the temperature points. More...
 
vector_fp m_s0_R_int
 Entropy at the points. More...
 
vector_fp m_cp0_R_int
 Heat capacity at the points. 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...
 
size_t m_index
 species index More...
 

Private Member Functions

void processCoeffs (const doublereal *coeffs)
 process the coefficients More...
 

Detailed Description

The Mu0Poly class implements an interpolation of the Gibbs free energy based on a piecewise constant heat capacity approximation.

The Mu0Poly class implements a piecewise constant heat capacity approximation. of the standard state chemical potential of one species at a single reference pressure. The chemical potential is input as a series of ( \(T\), \( \mu^o(T)\)) values. The first temperature is assumed to be equal to 298.15 K; however, this may be relaxed in the future. This information, and an assumption of a constant heat capacity within each interval is enough to calculate all thermodynamic functions.

The piece-wise constant heat capacity is calculated from the change in the chemical potential over each interval. Once the heat capacity is known, the other thermodynamic functions may be determined. The basic equation for going from temperature point 1 to temperature point 2 are as follows for \( T \), \( T_1 <= T <= T_2 \)

\[ \mu^o(T_1) = h^o(T_1) - T_1 * s^o(T_1) \]

\[ \mu^o(T_2) - \mu^o(T_1) = Cp^o(T_1)(T_2 - T_1) - Cp^o(T_1)(T_2)ln(\frac{T_2}{T_1}) - s^o(T_1)(T_2 - T_1) \]

\[ s^o(T_2) = s^o(T_1) + Cp^o(T_1)ln(\frac{T_2}{T_1}) \]

\[ h^o(T_2) = h^o(T_1) + Cp^o(T_1)(T_2 - T_1) \]

Within each interval the following relations are used. For \( T \), \( T_1 <= T <= T_2 \)

\[ \mu^o(T) = \mu^o(T_1) + Cp^o(T_1)(T - T_1) - Cp^o(T_1)(T_2)ln(\frac{T}{T_1}) - s^o(T_1)(T - T_1) \]

\[ s^o(T) = s^o(T_1) + Cp^o(T_1)ln(\frac{T}{T_1}) \]

\[ h^o(T) = h^o(T_1) + Cp^o(T_1)(T - T_1) \]

Notes about temperature interpolation for \( T < T_1 \) and \( T > T_{npoints} \). These are achieved by assuming a constant heat capacity equal to the value in the closest temperature interval. No error is thrown.

Note
In the future, a better assumption about the heat capacity may be employed, so that it can be continuous.

Definition at line 71 of file Mu0Poly.h.

Constructor & Destructor Documentation

Mu0Poly ( )

Constructor.

Definition at line 21 of file Mu0Poly.cpp.

Referenced by Mu0Poly::duplMyselfAsSpeciesThermoInterpType().

Mu0Poly ( size_t  n,
doublereal  tlow,
doublereal  thigh,
doublereal  pref,
const doublereal *  coeffs 
)

Constructor used in templated instantiations.

In the constructor, we calculate and store the piecewise linear approximation to the thermodynamic functions.

Parameters
nSpecies index
tlowMinimum temperature
thighMaximum temperature
prefreference pressure (Pa).
coeffsVector of coefficients used to set the parameters for the standard state for species n. There are \( 2+npoints*2 \) coefficients, where \( npoints \) are the number of temperature points. Their identity is further broken down:
  • coeffs[0] = number of points (integer)
  • coeffs[1] = \( h^o(298.15 K) \) (J/kmol)
  • coeffs[2] = \( T_1 \) (Kelvin)
  • coeffs[3] = \( \mu^o(T_1) \) (J/kmol)
  • coeffs[4] = \( T_2 \) (Kelvin)
  • coeffs[5] = \( \mu^o(T_2) \) (J/kmol)
  • coeffs[6] = \( T_3 \) (Kelvin)
  • coeffs[7] = \( \mu^o(T_3) \) (J/kmol)
  • ........

Definition at line 26 of file Mu0Poly.cpp.

References Mu0Poly::processCoeffs().

Mu0Poly ( const Mu0Poly b)

Copy constructor.

Definition at line 36 of file Mu0Poly.cpp.

Member Function Documentation

Mu0Poly & operator= ( const Mu0Poly b)
SpeciesThermoInterpType * duplMyselfAsSpeciesThermoInterpType ( ) const
virtual

duplicator

Implements SpeciesThermoInterpType.

Definition at line 64 of file Mu0Poly.cpp.

References Mu0Poly::Mu0Poly().

virtual int reportType ( ) const
inlinevirtual

Returns an integer representing the type of parameterization.

Implements SpeciesThermoInterpType.

Definition at line 115 of file Mu0Poly.h.

References MU0_INTERP.

void updateProperties ( const doublereal *  tPoly,
doublereal *  cp_R,
doublereal *  h_RT,
doublereal *  s_R 
) const
virtual

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.

Temperature Polynomial:

tPoly[0] = temp (Kelvin)

Parameters
tPolyvector of temperature polynomials. Length = 1
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).

Reimplemented from SpeciesThermoInterpType.

Definition at line 70 of file Mu0Poly.cpp.

References Mu0Poly::m_cp0_R_int, Mu0Poly::m_h0_R_int, SpeciesThermoInterpType::m_index, Mu0Poly::m_numIntervals, Mu0Poly::m_s0_R_int, and Mu0Poly::m_t0_int.

Referenced by Mu0Poly::updatePropertiesTemp().

void updatePropertiesTemp ( const doublereal  temp,
doublereal *  cp_R,
doublereal *  h_RT,
doublereal *  s_R 
) const
virtual

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
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 92 of file Mu0Poly.cpp.

References Mu0Poly::updateProperties().

void reportParameters ( size_t &  n,
int &  type,
doublereal &  tlow,
doublereal &  thigh,
doublereal &  pref,
doublereal *const  coeffs 
) const
virtual
void modifyParameters ( doublereal *  coeffs)
virtual

Modify parameters for the standard state.

Parameters
coeffsVector of coefficients used to set the parameters for the standard state.

Reimplemented from SpeciesThermoInterpType.

Definition at line 121 of file Mu0Poly.cpp.

References Mu0Poly::processCoeffs().

void processCoeffs ( const doublereal *  coeffs)
private

process the coefficients

Mu0Poly():

In the constructor, we calculate and store the piecewise linear approximation to the thermodynamic functions.

Parameters
coeffscoefficients. These are defined as follows:

coeffs[0] = number of points (integer) 1 = H298(J/kmol) 2 = T1 (Kelvin) 3 = mu1 (J/kmol) 4 = T2 (Kelvin) 5 = mu2 (J/kmol) 6 = T3 (Kelvin) 7 = mu3 (J/kmol) ........

Definition at line 212 of file Mu0Poly.cpp.

References Cantera::GasConstant, Mu0Poly::m_cp0_R_int, Mu0Poly::m_h0_R_int, Mu0Poly::m_H298, Mu0Poly::m_mu0_R_int, Mu0Poly::m_numIntervals, Mu0Poly::m_s0_R_int, Mu0Poly::m_t0_int, and Cantera::npos.

Referenced by Mu0Poly::modifyParameters(), and Mu0Poly::Mu0Poly().

Member Data Documentation

size_t m_numIntervals
protected

Number of intervals in the interpolating linear approximation.

Number of points is one more than the number of intervals.

Definition at line 161 of file Mu0Poly.h.

Referenced by Mu0Poly::operator=(), Mu0Poly::processCoeffs(), Mu0Poly::reportParameters(), and Mu0Poly::updateProperties().

doublereal m_H298
protected

Value of the enthalpy at T = 298.15.

This value is tied to the Heat of formation of the species at 298.15.

Definition at line 167 of file Mu0Poly.h.

Referenced by Mu0Poly::operator=(), Mu0Poly::processCoeffs(), and Mu0Poly::reportParameters().

vector_fp m_t0_int
protected

Points at which the standard state chemical potential are given.

Definition at line 170 of file Mu0Poly.h.

Referenced by Mu0Poly::operator=(), Mu0Poly::processCoeffs(), Mu0Poly::reportParameters(), and Mu0Poly::updateProperties().

vector_fp m_mu0_R_int
protected

Mu0's are primary input data.

They aren't strictly needed, but are kept here for convenience.

Definition at line 176 of file Mu0Poly.h.

Referenced by Mu0Poly::operator=(), Mu0Poly::processCoeffs(), and Mu0Poly::reportParameters().

vector_fp m_h0_R_int
protected

Dimensionless Enthalpies at the temperature points.

Definition at line 179 of file Mu0Poly.h.

Referenced by Mu0Poly::operator=(), Mu0Poly::processCoeffs(), and Mu0Poly::updateProperties().

vector_fp m_s0_R_int
protected

Entropy at the points.

Definition at line 182 of file Mu0Poly.h.

Referenced by Mu0Poly::operator=(), Mu0Poly::processCoeffs(), and Mu0Poly::updateProperties().

vector_fp m_cp0_R_int
protected

Heat capacity at the points.

Definition at line 185 of file Mu0Poly.h.

Referenced by Mu0Poly::operator=(), Mu0Poly::processCoeffs(), and Mu0Poly::updateProperties().


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